1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one

C12H13N3O — CID 12960097

IUPAC1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(C(=O)CCn2cncn2)cc1
InChIInChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(16)6-7-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyQSIURIQTOHISBB-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one

1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 12960097) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID12960097
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(C(=O)CCn2cncn2)cc1
InChIInChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(16)6-7-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyQSIURIQTOHISBB-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 12960097) is 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(C(=O)CCn2cncn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is QSIURIQTOHISBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(16)6-7-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 215.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 12960097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).