4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

C19H17N5O3S — CID 2979715

IUPAC4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H17N5O3S/c1-2-10-24-17(14-4-3-9-20-11-14)22-23-19(24)28-12-16(25)21-15-7-5-13(6-8-15)18(26)27/h2-9,11H,1,10,12H2,(H,21,25)(H,26,27)
InChIKeyXEVYWIBSEIDEIQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.96
Rot. Bonds8

About 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2979715) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2979715
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H17N5O3S/c1-2-10-24-17(14-4-3-9-20-11-14)22-23-19(24)28-12-16(25)21-15-7-5-13(6-8-15)18(26)27/h2-9,11H,1,10,12H2,(H,21,25)(H,26,27)
InChIKeyXEVYWIBSEIDEIQ-UHFFFAOYSA-N
XLogP2.96
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-({5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755953
methyl 4-({5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755954
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Methyl 4-[2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 662998
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
ethyl 4-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 1241962
4-[({[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoic acid
CID 1265547
4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
4-{[({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoic acid
CID 1288043

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2979715) is 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XEVYWIBSEIDEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-2-10-24-17(14-4-3-9-20-11-14)22-23-19(24)28-12-16(25)21-15-7-5-13(6-8-15)18(26)27/h2-9,11H,1,10,12H2,(H,21,25)(H,26,27).
What are the key properties of 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 395.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2979715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).