1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole

C12H13N5 — CID 112684885

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCc1nnc(Cn2cnc3ccccc32)n1C
InChIInChI=1S/C12H13N5/c1-9-14-15-12(16(9)2)7-17-8-13-10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3
InChIKeyAGKNFIUGMVFBEK-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.52
Rot. Bonds2

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 112684885) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID112684885
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCc1nnc(Cn2cnc3ccccc32)n1C
InChIInChI=1S/C12H13N5/c1-9-14-15-12(16(9)2)7-17-8-13-10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3
InChIKeyAGKNFIUGMVFBEK-UHFFFAOYSA-N
XLogP1.52
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylbenzimidazole
CID 115582509
2-(benzimidazol-1-ylmethyl)-1-methylbenzimidazole
CID 659092
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
4-(benzimidazol-1-ylmethyl)-1,3-dimethylpyrazol-5-amine
CID 62209553
1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
CID 830343
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylaniline
CID 156644269
1-[(2-methyltriazol-4-yl)methyl]benzimidazole
CID 166839285
3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
CID 60968456
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
5-(benzimidazol-1-ylmethyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 80607994
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 112684885) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cc1nnc(Cn2cnc3ccccc32)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is AGKNFIUGMVFBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-9-14-15-12(16(9)2)7-17-8-13-10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 227.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 112684885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).