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

C17H12ClN3O — CID 74376737

IUPAC3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H12ClN3O/c18-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-12-19-11-20-21/h1-12H
InChIKeyLRIWRPHAHUONAV-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.82
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 74376737) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID74376737
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H12ClN3O/c18-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-12-19-11-20-21/h1-12H
InChIKeyLRIWRPHAHUONAV-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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Related Compounds

1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76858273
(E)-3-(4-chlorophenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 10852278
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 6061899
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 110004658
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
N-[3-(4-chlorophenyl)pentan-3-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 56521068
N-[1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 16602955
(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 155515671
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-phenylpyridazin-3-one
CID 52912628

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 74376737) is 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is LRIWRPHAHUONAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-12-19-11-20-21/h1-12H.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[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 3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 74376737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).