1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole

C18H18N4S — CID 2773030

IUPAC1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(C)n1c2ccccc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C18H18N4S/c1-13(2)21-15-10-6-7-11-16(15)22-17(21)19-20-18(22)23-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeySIDQLSWLTUAMCN-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.56
Rot. Bonds4

About 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole

1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2773030) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2773030
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(C)n1c2ccccc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C18H18N4S/c1-13(2)21-15-10-6-7-11-16(15)22-17(21)19-20-18(22)23-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeySIDQLSWLTUAMCN-UHFFFAOYSA-N
XLogP4.56
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 2773048
1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773019
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773025
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2773071
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226813
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773032
1-benzylsulfanyl-4-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2772934
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
12-benzylsulfanyl-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071927
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2773030) is 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is CC(C)n1c2ccccc2n2c(SCc3ccccc3)nnc12.
What is the InChIKey of 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is SIDQLSWLTUAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-13(2)21-15-10-6-7-11-16(15)22-17(21)19-20-18(22)23-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 322.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2773030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).