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

C21H16ClN3S — CID 2223427

IUPAC3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3S/c22-19-14-8-7-13-18(19)20-23-24-21(25(20)17-11-5-2-6-12-17)26-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyJOXFJONXHNJTDO-UHFFFAOYSA-N
MW377.90 g/mol
LogP5.88
Rot. Bonds5

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

3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 2223427) has the molecular formula C21H16ClN3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID2223427
Molecular FormulaC21H16ClN3S
Molecular Weight377.90 g/mol
Exact Mass377.08
IUPAC Name3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3S/c22-19-14-8-7-13-18(19)20-23-24-21(25(20)17-11-5-2-6-12-17)26-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyJOXFJONXHNJTDO-UHFFFAOYSA-N
XLogP5.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1265290

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole (CID 2223427) is 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole is Clc1ccccc1-c1nnc(SCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is JOXFJONXHNJTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3S/c22-19-14-8-7-13-18(19)20-23-24-21(25(20)17-11-5-2-6-12-17)26-15-16-9-3-1-4-10-16/h1-14H,15H2.
What are the key properties of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole?
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 377.90 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2223427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).