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

C17H11BrClN3O — CID 15396688

IUPAC(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C(=C/c1cccc(Br)c1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN3O/c18-14-3-1-2-12(8-14)9-16(22-11-20-10-21-22)17(23)13-4-6-15(19)7-5-13/h1-11H/b16-9-
InChIKeyDDTUUSJEYZYMAS-SXGWCWSVSA-N
MW388.65 g/mol
LogP4.57
Rot. Bonds4

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

(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 15396688) has the molecular formula C17H11BrClN3O and a molecular weight of 388.65 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID15396688
Molecular FormulaC17H11BrClN3O
Molecular Weight388.65 g/mol
Exact Mass386.98
IUPAC Name(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C(=C/c1cccc(Br)c1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN3O/c18-14-3-1-2-12(8-14)9-16(22-11-20-10-21-22)17(23)13-4-6-15(19)7-5-13/h1-11H/b16-9-
InChIKeyDDTUUSJEYZYMAS-SXGWCWSVSA-N
XLogP4.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 54.57
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

CID 11611429
CID 11611429
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone
CID 11522675
(E)-1-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2-imidazol-1-ylprop-2-en-1-one
CID 10362254
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
CID 11531699
CID 11531699
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 123544967

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 15396688) is (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(/C(=C/c1cccc(Br)c1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is DDTUUSJEYZYMAS-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H11BrClN3O/c18-14-3-1-2-12(8-14)9-16(22-11-20-10-21-22)17(23)13-4-6-15(19)7-5-13/h1-11H/b16-9-.
What are the key properties of (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 388.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 15396688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).