2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H14ClN3O2S — CID 71761806

IUPAC2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-c1nnc(SCC(=O)O)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c1-11-5-2-3-8-14(11)16-19-20-17(24-10-15(22)23)21(16)13-7-4-6-12(18)9-13/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWHNZNWRKJTXIDP-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71761806) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71761806
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-c1nnc(SCC(=O)O)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c1-11-5-2-3-8-14(11)16-19-20-17(24-10-15(22)23)21(16)13-7-4-6-12(18)9-13/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWHNZNWRKJTXIDP-UHFFFAOYSA-N
XLogP4.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71761806) is 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1-c1nnc(SCC(=O)O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WHNZNWRKJTXIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-11-5-2-3-8-14(11)16-19-20-17(24-10-15(22)23)21(16)13-7-4-6-12(18)9-13/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 359.84 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).