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

C11H10ClN5S — CID 62117376

IUPAC6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cnnc1Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H10ClN5S/c1-16-6-13-15-10(16)5-17-9-3-2-7(12)4-8(9)14-11(17)18/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyXKSQCCZLSFSRDV-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.53
Rot. Bonds2

About 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione

6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62117376) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID62117376
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cnnc1Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H10ClN5S/c1-16-6-13-15-10(16)5-17-9-3-2-7(12)4-8(9)14-11(17)18/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyXKSQCCZLSFSRDV-UHFFFAOYSA-N
XLogP2.53
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.53
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

5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117745
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106301758
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 62117376) is 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione is Cn1cnnc1Cn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is XKSQCCZLSFSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c1-16-6-13-15-10(16)5-17-9-3-2-7(12)4-8(9)14-11(17)18/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione?
6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 279.76 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62117376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).