![2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid structure](/static/products/4948/494825-63-7.webp)
2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
TL;DR: 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS 494825-63-7) is a chemical compound with molecular formula C14H13N3O4S and molecular weight 319.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: ChemDiv3_003336, SDCCGSBI-0660361.P001, IDI1_021246, 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid, AB00304575-02
| Molecular Formula | C14H13N3O4S |
|---|---|
| Molecular Weight | 319.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 319.06268 |
| Heavy Atoms | 22 |
| Complexity | 425.0 |
Chemical Identifiers
| CAS Number | 494825-63-7 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)O)C2=CC3=C(C=C2)OCO3 |
| InChIKey | LIBAHECQDPGWEQ-UHFFFAOYSA-N |
Product Overview
2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS 494825-63-7), with molecular formula C14H13N3O4S and molecular weight 319.06 g/mol. IUPAC: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
Property Insights of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid. Following Lipinski's Rule of Five, 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The CAS number of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is 494825-63-7.
What is the molecular formula of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The molecular formula of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is C14H13N3O4S.
What is the molecular weight of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The molecular weight of 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is 319.06 g/mol.
Where can I buy 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
You can request a quote for 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.