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

C15H17N5S — CID 3168769

IUPAC2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
SMILESC=CCSc1nnc(CCc2nc3ccccc3[nH]2)n1C
InChIInChI=1S/C15H17N5S/c1-3-10-21-15-19-18-14(20(15)2)9-8-13-16-11-6-4-5-7-12(11)17-13/h3-7H,1,8-10H2,2H3,(H,16,17)
InChIKeyFWAGISVTDPHFDW-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.75
Rot. Bonds6

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

2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole (PubChem CID 3168769) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
PubChem CID3168769
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
SMILESC=CCSc1nnc(CCc2nc3ccccc3[nH]2)n1C
InChIInChI=1S/C15H17N5S/c1-3-10-21-15-19-18-14(20(15)2)9-8-13-16-11-6-4-5-7-12(11)17-13/h3-7H,1,8-10H2,2H3,(H,16,17)
InChIKeyFWAGISVTDPHFDW-UHFFFAOYSA-N
XLogP2.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-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

2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 864195
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
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138382561
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
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-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole (CID 3168769) is 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole is C=CCSc1nnc(CCc2nc3ccccc3[nH]2)n1C.
What is the InChIKey of 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
The InChIKey is FWAGISVTDPHFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-3-10-21-15-19-18-14(20(15)2)9-8-13-16-11-6-4-5-7-12(11)17-13/h3-7H,1,8-10H2,2H3,(H,16,17).
What are the key properties of 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole?
2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole has a molecular weight of 299.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 3168769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).