1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one

C12H12ClN3O — CID 12933339

IUPAC1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C12H12ClN3O/c1-3-11(17)16-8(2)14-12(15-16)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3
InChIKeyISGTZPWVTFLQFM-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.96
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one

1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 12933339) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID12933339
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C12H12ClN3O/c1-3-11(17)16-8(2)14-12(15-16)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3
InChIKeyISGTZPWVTFLQFM-UHFFFAOYSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one (CID 12933339) is 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is ISGTZPWVTFLQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-3-11(17)16-8(2)14-12(15-16)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one?
1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 249.70 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 12933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).