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

C17H12ClN3O — CID 6247300

IUPAC(Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccccc1
InChIInChI=1S/C17H12ClN3O/c18-15-8-6-13(7-9-15)16(21-12-19-11-20-21)10-17(22)14-4-2-1-3-5-14/h1-12H/b16-10-
InChIKeyJFRRYEZHWJGXNF-YBEGLDIGSA-N
MW309.76 g/mol
LogP3.70
Rot. Bonds4

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

(Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 6247300) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID6247300
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name(Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccccc1
InChIInChI=1S/C17H12ClN3O/c18-15-8-6-13(7-9-15)16(21-12-19-11-20-21)10-17(22)14-4-2-1-3-5-14/h1-12H/b16-10-
InChIKeyJFRRYEZHWJGXNF-YBEGLDIGSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.70
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)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 6247300) is (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccccc1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is JFRRYEZHWJGXNF-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-15-8-6-13(7-9-15)16(21-12-19-11-20-21)10-17(22)14-4-2-1-3-5-14/h1-12H/b16-10-.
What are the key properties of (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 309.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6247300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).