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

C12H12ClN5S — CID 80689450

IUPAC4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnc(CCn2c(=S)[nH]c3cccc(Cl)c32)n1
InChIInChI=1S/C12H12ClN5S/c1-17-7-14-10(16-17)5-6-18-11-8(13)3-2-4-9(11)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19)
InChIKeyOSWGDXNEBYSSDP-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.72
Rot. Bonds3

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

4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 80689450) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID80689450
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnc(CCn2c(=S)[nH]c3cccc(Cl)c32)n1
InChIInChI=1S/C12H12ClN5S/c1-17-7-14-10(16-17)5-6-18-11-8(13)3-2-4-9(11)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19)
InChIKeyOSWGDXNEBYSSDP-UHFFFAOYSA-N
XLogP2.72
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 80689450) is 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cn1cnc(CCn2c(=S)[nH]c3cccc(Cl)c32)n1.
What is the InChIKey of 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is OSWGDXNEBYSSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-17-7-14-10(16-17)5-6-18-11-8(13)3-2-4-9(11)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19).
What are the key properties of 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 293.78 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80689450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).