1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C12H11N3O — CID 3007375

IUPAC1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C12H11N3O/c1-9-3-5-11(6-4-9)12(16)10(2)15-8-13-7-14-15/h3-8H,2H2,1H3
InChIKeyXHRBNXOROUSHMG-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 3007375) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID3007375
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C12H11N3O/c1-9-3-5-11(6-4-9)12(16)10(2)15-8-13-7-14-15/h3-8H,2H2,1H3
InChIKeyXHRBNXOROUSHMG-UHFFFAOYSA-N
XLogP1.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 3007375) is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is C=C(C(=O)c1ccc(C)cc1)n1cncn1.
What is the InChIKey of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is XHRBNXOROUSHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-3-5-11(6-4-9)12(16)10(2)15-8-13-7-14-15/h3-8H,2H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 213.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3007375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).