(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H17N3O — CID 12881694

IUPAC(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccccc1)n1cncn1
InChIInChI=1S/C15H17N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-11H,1-3H3/b13-9-
InChIKeyQIYHEADMPPZNJY-LCYFTJDESA-N
MW255.32 g/mol
LogP2.89
Rot. Bonds3

About (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 12881694) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID12881694
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccccc1)n1cncn1
InChIInChI=1S/C15H17N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-11H,1-3H3/b13-9-
InChIKeyQIYHEADMPPZNJY-LCYFTJDESA-N
XLogP2.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.89
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 (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 12881694) is (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(C)C(=O)/C(=C/c1ccccc1)n1cncn1.
What is the InChIKey of (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is QIYHEADMPPZNJY-LCYFTJDESA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-11H,1-3H3/b13-9-.
What are the key properties of (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 255.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 12881694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).