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

C11H10ClN3O — CID 3050487

IUPAC1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
InChIKeyPJZJQGCCUDQKRG-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.57
Rot. Bonds1

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

1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 3050487) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone
PubChem CID3050487
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
InChIKeyPJZJQGCCUDQKRG-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.57
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]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone (CID 3050487) is 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is PJZJQGCCUDQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone?
1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 235.67 g/mol, XLogP of 2.57, 1 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]ethanone is sourced from PubChem (CID 3050487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).