2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole

C19H19N5S — CID 864195

IUPAC2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
SMILESCn1c(CCc2nc3ccccc3[nH]2)nnc1SCc1ccccc1
InChIInChI=1S/C19H19N5S/c1-24-18(12-11-17-20-15-9-5-6-10-16(15)21-17)22-23-19(24)25-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,21)
InChIKeyDKJWLWRHGCYBRL-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole

2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole (PubChem CID 864195) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
PubChem CID864195
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
SMILESCn1c(CCc2nc3ccccc3[nH]2)nnc1SCc1ccccc1
InChIInChI=1S/C19H19N5S/c1-24-18(12-11-17-20-15-9-5-6-10-16(15)21-17)22-23-19(24)25-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,21)
InChIKeyDKJWLWRHGCYBRL-UHFFFAOYSA-N
XLogP3.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 3168769
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 4713955
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1173417
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3168765
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1169785
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium
CID 4131846
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1169779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole (CID 864195) is 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole is Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCc1ccccc1.
What is the InChIKey of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The InChIKey is DKJWLWRHGCYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-24-18(12-11-17-20-15-9-5-6-10-16(15)21-17)22-23-19(24)25-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole has a molecular weight of 349.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 864195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).