(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C13H13ClN4O — CID 1486538

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C13H13ClN4O/c1-17(2)7-12(18-9-15-8-16-18)13(19)10-3-5-11(14)6-4-10/h3-9H,1-2H3/b12-7-
InChIKeyCQOIGJVXFZREOV-GHXNOFRVSA-N
MW276.73 g/mol
LogP2.17
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 1486538) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID1486538
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C13H13ClN4O/c1-17(2)7-12(18-9-15-8-16-18)13(19)10-3-5-11(14)6-4-10/h3-9H,1-2H3/b12-7-
InChIKeyCQOIGJVXFZREOV-GHXNOFRVSA-N
XLogP2.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 1486538) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is CQOIGJVXFZREOV-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-17(2)7-12(18-9-15-8-16-18)13(19)10-3-5-11(14)6-4-10/h3-9H,1-2H3/b12-7-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 276.73 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1486538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).