3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole

C18H14ClN3S — CID 42798923

IUPAC3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1C
InChIInChI=1S/C18H14ClN3S/c1-3-12-23-18-21-20-17(14-9-5-6-10-15(14)19)22(18)16-11-7-4-8-13(16)2/h1,4-11H,12H2,2H3
InChIKeyLUPJZXUGZLHSAE-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.62
Rot. Bonds4

About 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole

3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole (PubChem CID 42798923) has the molecular formula C18H14ClN3S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole
PubChem CID42798923
Molecular FormulaC18H14ClN3S
Molecular Weight339.85 g/mol
Exact Mass339.06
IUPAC Name3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1C
InChIInChI=1S/C18H14ClN3S/c1-3-12-23-18-21-20-17(14-9-5-6-10-15(14)19)22(18)16-11-7-4-8-13(16)2/h1,4-11H,12H2,2H3
InChIKeyLUPJZXUGZLHSAE-UHFFFAOYSA-N
XLogP4.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole 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

2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 42798922
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 40550255
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole (CID 42798923) is 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole is C#CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1C.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The InChIKey is LUPJZXUGZLHSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3S/c1-3-12-23-18-21-20-17(14-9-5-6-10-15(14)19)22(18)16-11-7-4-8-13(16)2/h1,4-11H,12H2,2H3.
What are the key properties of 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole?
3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole has a molecular weight of 339.85 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 42798923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).