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

C24H21N5S — CID 1340228

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N5S/c1-16-7-11-18(12-8-16)23-27-28-24(29(23)19-13-9-17(2)10-14-19)30-15-22-25-20-5-3-4-6-21(20)26-22/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyAGVTZADESJEXTE-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.72
Rot. Bonds5

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 1340228) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID1340228
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N5S/c1-16-7-11-18(12-8-16)23-27-28-24(29(23)19-13-9-17(2)10-14-19)30-15-22-25-20-5-3-4-6-21(20)26-22/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyAGVTZADESJEXTE-UHFFFAOYSA-N
XLogP5.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 2041955
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 1340228) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Cc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is AGVTZADESJEXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-16-7-11-18(12-8-16)23-27-28-24(29(23)19-13-9-17(2)10-14-19)30-15-22-25-20-5-3-4-6-21(20)26-22/h3-14H,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 411.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 1340228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).