2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one

C15H19N3O — CID 66969256

IUPAC2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)n2cncn2)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)8-13-4-6-14(7-5-13)12(3)15(19)18-10-16-9-17-18/h4-7,9-12H,8H2,1-3H3
InChIKeyJIZHSFKFRVXFLE-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one

2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 66969256) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID66969256
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)n2cncn2)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)8-13-4-6-14(7-5-13)12(3)15(19)18-10-16-9-17-18/h4-7,9-12H,8H2,1-3H3
InChIKeyJIZHSFKFRVXFLE-UHFFFAOYSA-N
XLogP2.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one (CID 66969256) is 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one is CC(C)Cc1ccc(C(C)C(=O)n2cncn2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JIZHSFKFRVXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)8-13-4-6-14(7-5-13)12(3)15(19)18-10-16-9-17-18/h4-7,9-12H,8H2,1-3H3.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one?
2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 257.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 66969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).