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

C12H14N6S — CID 102219732

IUPAC4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc2ccccc2n1CCc1n[nH]c(=S)n1N
InChIInChI=1S/C12H14N6S/c1-8-14-9-4-2-3-5-10(9)17(8)7-6-11-15-16-12(19)18(11)13/h2-5H,6-7,13H2,1H3,(H,16,19)
InChIKeyOHTCTOGOORTDAU-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.56
Rot. Bonds3

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

4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 102219732) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID102219732
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc2ccccc2n1CCc1n[nH]c(=S)n1N
InChIInChI=1S/C12H14N6S/c1-8-14-9-4-2-3-5-10(9)17(8)7-6-11-15-16-12(19)18(11)13/h2-5H,6-7,13H2,1H3,(H,16,19)
InChIKeyOHTCTOGOORTDAU-UHFFFAOYSA-N
XLogP1.56
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
N,N-dimethyl-2-(2-methylbenzimidazol-1-yl)ethanamine;ethane
CID 144946605
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
N',N'-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]ethane-1,2-diamine
CID 60697290
4-ethyl-3-[(2-phenylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 155536076
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
3-(2-methylbenzimidazol-1-yl)propanal
CID 63041699
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 65248934
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 102219732) is 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1nc2ccccc2n1CCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OHTCTOGOORTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c1-8-14-9-4-2-3-5-10(9)17(8)7-6-11-15-16-12(19)18(11)13/h2-5H,6-7,13H2,1H3,(H,16,19).
What are the key properties of 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 274.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102219732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).