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

C14H14ClN3O2S — CID 726827

IUPAC2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20)
InChIKeyJKEXTTVYBWHLQL-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.35
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 726827) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID726827
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20)
InChIKeyJKEXTTVYBWHLQL-UHFFFAOYSA-N
XLogP3.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-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-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 726827) is 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JKEXTTVYBWHLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 323.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 726827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).