4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C22H18ClN3S — CID 11372757

IUPAC4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H18ClN3S/c23-20-13-11-18(12-14-20)16-27-22-25-24-21(19-9-5-2-6-10-19)26(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyASJFDSMGOQMOMT-UHFFFAOYSA-N
MW391.93 g/mol
LogP5.94
Rot. Bonds6

About 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 11372757) has the molecular formula C22H18ClN3S and a molecular weight of 391.93 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID11372757
Molecular FormulaC22H18ClN3S
Molecular Weight391.93 g/mol
Exact Mass391.09
IUPAC Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H18ClN3S/c23-20-13-11-18(12-14-20)16-27-22-25-24-21(19-9-5-2-6-10-19)26(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyASJFDSMGOQMOMT-UHFFFAOYSA-N
XLogP5.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.93
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 3044469
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
Sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate
CID 23697615
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
5-(benzylthio)-3-(4-chlorophenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1051128
5-{4''-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 9914502
5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10006742
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10032367
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10052714
5-{4''-[3-Butyl-5-(4-chloro-phenylmethanesulfinyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 10052777
3-Biphenyl-4-yl-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole
CID 10340916
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 11372757) is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is ASJFDSMGOQMOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3S/c23-20-13-11-18(12-14-20)16-27-22-25-24-21(19-9-5-2-6-10-19)26(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2.
What are the key properties of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 391.93 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 11372757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).