3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C17H14ClN3S — CID 3067432

IUPAC3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H14ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h2-11H,1,12H2
InChIKeyKDPVCRXZJIMMRT-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.87
Rot. Bonds5

About 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 3067432) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID3067432
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H14ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h2-11H,1,12H2
InChIKeyKDPVCRXZJIMMRT-UHFFFAOYSA-N
XLogP4.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{[5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1106133
{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 726847
4-[3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 662661
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((methylthio)methyl)-6-phenyl-
CID 1032811
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((methylthio)methyl)-
CID 1032812
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
1-(2-chlorophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2816683
3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 1483507
3-[4-(3-Chloro-4-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 4295474
3-[4-(4-Chloro-3-methylphenyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 4670763
3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazole-1-carboxamide
CID 10094001

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 3067432) is 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is KDPVCRXZJIMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h2-11H,1,12H2.
What are the key properties of 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 327.84 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).