1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole

C24H20N6S — CID 2773107

IUPAC1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCn1c2ccccc2n2c(SCc3nc4ccccc4n3Cc3ccccc3)nnc12
InChIInChI=1S/C24H20N6S/c1-28-20-13-7-8-14-21(20)30-23(28)26-27-24(30)31-16-22-25-18-11-5-6-12-19(18)29(22)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyLODHDTPFKZAABL-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.91
Rot. Bonds5

About 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole

1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2773107) has the molecular formula C24H20N6S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2773107
Molecular FormulaC24H20N6S
Molecular Weight424.53 g/mol
Exact Mass424.15
IUPAC Name1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCn1c2ccccc2n2c(SCc3nc4ccccc4n3Cc3ccccc3)nnc12
InChIInChI=1S/C24H20N6S/c1-28-20-13-7-8-14-21(20)30-23(28)26-27-24(30)31-16-22-25-18-11-5-6-12-19(18)29(22)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyLODHDTPFKZAABL-UHFFFAOYSA-N
XLogP4.91
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole with MolForge

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Related Compounds

1-benzyl-2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 23610017
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
5-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1270560
1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 24675307
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
1-benzyl-2-propylbenzimidazole
CID 764560
1-benzyl-2-[3-(1-benzylbenzimidazol-2-yl)propyl]benzimidazole
CID 21369618
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 46548803
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2773107) is 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole is Cn1c2ccccc2n2c(SCc3nc4ccccc4n3Cc3ccccc3)nnc12.
What is the InChIKey of 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is LODHDTPFKZAABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S/c1-28-20-13-7-8-14-21(20)30-23(28)26-27-24(30)31-16-22-25-18-11-5-6-12-19(18)29(22)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3.
What are the key properties of 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 424.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2773107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).