C13H13N3O3S
TL;DR: C13H13N3O3S (CAS 577694-48-5) is a chemical compound with molecular formula C13H13N3O3S and molecular weight 291.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-3-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (Z)-3-(4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (Z)-3-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid, 3-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic Acid, (2Z)-3-(4-methoxyphenyl)-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
| Molecular Formula | C13H13N3O3S |
|---|---|
| Molecular Weight | 291.07 g/mol |
| LogP | 2.33952 |
| Topological Polar Surface Area | 88.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 291.06775 |
| Heavy Atoms | 20 |
| Complexity | 634.56586 |
Chemical Identifiers
| CAS Number | 577694-48-5 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C\C2=CC=C(C=C2)OC)/C(=O)O |
Product Overview
C13H13N3O3S (CAS 577694-48-5), with molecular formula C13H13N3O3S and molecular weight 291.07 g/mol. IUPAC: (Z)-3-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of C13H13N3O3S
Property Insights of C13H13N3O3S
The XLogP value of 2.33952 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C13H13N3O3S. The TPSA of 88.1 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H13N3O3S. Following Lipinski's Rule of Five, C13H13N3O3S has 2 hydrogen bond donor(s) and 5 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 C13H13N3O3S?
The CAS number of C13H13N3O3S is 577694-48-5.
What is the molecular formula of C13H13N3O3S?
The molecular formula of C13H13N3O3S is C13H13N3O3S.
What is the molecular weight of C13H13N3O3S?
The molecular weight of C13H13N3O3S is 291.07 g/mol.
Where can I buy C13H13N3O3S?
You can request a quote for C13H13N3O3S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H13N3O3S?
Yes, KEHONG BIO provides custom synthesis services for C13H13N3O3S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.