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

C23H18ClN5S — CID 5039277

IUPAC2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18ClN5S/c1-15-5-4-6-16(13-15)22-27-28-23(29(22)18-11-9-17(24)10-12-18)30-14-21-25-19-7-2-3-8-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)
InChIKeyBLAFGSIEANTDLR-UHFFFAOYSA-N
MW431.95 g/mol
LogP6.06
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 5039277) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID5039277
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18ClN5S/c1-15-5-4-6-16(13-15)22-27-28-23(29(22)18-11-9-17(24)10-12-18)30-14-21-25-19-7-2-3-8-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)
InChIKeyBLAFGSIEANTDLR-UHFFFAOYSA-N
XLogP6.06
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
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-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
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
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782224

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 5039277) is 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is BLAFGSIEANTDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/c1-15-5-4-6-16(13-15)22-27-28-23(29(22)18-11-9-17(24)10-12-18)30-14-21-25-19-7-2-3-8-20(19)26-21/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 431.95 g/mol, XLogP of 6.06, 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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 5039277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).