2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C22H16ClN5S — CID 1342803

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H16ClN5S/c23-16-10-12-17(13-11-16)28-21(15-6-2-1-3-7-15)26-27-22(28)29-14-20-24-18-8-4-5-9-19(18)25-20/h1-13H,14H2,(H,24,25)
InChIKeyPOAKVIRVTUEJCW-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.76
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 1342803) has the molecular formula C22H16ClN5S and a molecular weight of 417.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID1342803
Molecular FormulaC22H16ClN5S
Molecular Weight417.93 g/mol
Exact Mass417.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H16ClN5S/c23-16-10-12-17(13-11-16)28-21(15-6-2-1-3-7-15)26-27-22(28)29-14-20-24-18-8-4-5-9-19(18)25-20/h1-13H,14H2,(H,24,25)
InChIKeyPOAKVIRVTUEJCW-UHFFFAOYSA-N
XLogP5.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 2041955
2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 5094553
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729929
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
2-[[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 11282274
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 1342803) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is POAKVIRVTUEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5S/c23-16-10-12-17(13-11-16)28-21(15-6-2-1-3-7-15)26-27-22(28)29-14-20-24-18-8-4-5-9-19(18)25-20/h1-13H,14H2,(H,24,25).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 417.93 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 1342803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).