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

C17H12ClN3O — CID 76858273

IUPAC1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2cncn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClN3O/c18-15-3-1-2-14(10-15)17(22)9-6-13-4-7-16(8-5-13)21-12-19-11-20-21/h1-12H
InChIKeyJJHNQFCKYWPGDZ-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.82
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 76858273) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID76858273
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2cncn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClN3O/c18-15-3-1-2-14(10-15)17(22)9-6-13-4-7-16(8-5-13)21-12-19-11-20-21/h1-12H
InChIKeyJJHNQFCKYWPGDZ-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 76858273) is 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-n2cncn2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is JJHNQFCKYWPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-15-3-1-2-14(10-15)17(22)9-6-13-4-7-16(8-5-13)21-12-19-11-20-21/h1-12H.
What are the key properties of 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 309.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 76858273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).