1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole

C13H12ClN5 — CID 118870164

IUPAC1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H12ClN5/c1-10-15-6-7-18(10)8-12-9-19(17-16-12)13-4-2-11(14)3-5-13/h2-7,9H,8H2,1H3
InChIKeyOCWFBNMIXTWOIS-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.47
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole

1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole (PubChem CID 118870164) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole
PubChem CID118870164
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H12ClN5/c1-10-15-6-7-18(10)8-12-9-19(17-16-12)13-4-2-11(14)3-5-13/h2-7,9H,8H2,1H3
InChIKeyOCWFBNMIXTWOIS-UHFFFAOYSA-N
XLogP2.47
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole (CID 118870164) is 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole is Cc1nccn1Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole?
The InChIKey is OCWFBNMIXTWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-10-15-6-7-18(10)8-12-9-19(17-16-12)13-4-2-11(14)3-5-13/h2-7,9H,8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole?
1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole has a molecular weight of 273.73 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).