4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C18H17N5S — CID 155536076

IUPAC4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2c(-c3ccccc3)nc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H17N5S/c1-2-22-16(20-21-18(22)24)12-23-15-11-7-6-10-14(15)19-17(23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,24)
InChIKeyFKZDULITIRQPPG-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.03
Rot. Bonds4

About 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 155536076) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID155536076
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2c(-c3ccccc3)nc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H17N5S/c1-2-22-16(20-21-18(22)24)12-23-15-11-7-6-10-14(15)19-17(23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,24)
InChIKeyFKZDULITIRQPPG-UHFFFAOYSA-N
XLogP4.03
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylphenyl)methyl]-2-phenylbenzimidazole
CID 1320430
4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 859976
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116733
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116739
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
CID 56578545
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148129
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 155536076) is 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(Cn2c(-c3ccccc3)nc3ccccc32)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FKZDULITIRQPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-22-16(20-21-18(22)24)12-23-15-11-7-6-10-14(15)19-17(23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,24).
What are the key properties of 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 335.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).