1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

C17H10Cl2N4O3 — CID 3399450

IUPAC1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C=C(c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-12-3-6-14(15(19)7-12)17(24)8-16(22-10-20-9-21-22)11-1-4-13(5-2-11)23(25)26/h1-10H
InChIKeySNLLJDKZURNOIR-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.27
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 3399450) has the molecular formula C17H10Cl2N4O3 and a molecular weight of 389.20 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID3399450
Molecular FormulaC17H10Cl2N4O3
Molecular Weight389.20 g/mol
Exact Mass388.01
IUPAC Name1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C=C(c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-12-3-6-14(15(19)7-12)17(24)8-16(22-10-20-9-21-22)11-1-4-13(5-2-11)23(25)26/h1-10H
InChIKeySNLLJDKZURNOIR-UHFFFAOYSA-N
XLogP4.27
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6057158
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
(2-bromo-4-chlorophenyl)-(4-nitrophenyl)methanone
CID 68537792
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
1-[(E)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CID 50988829
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
CID 47049155
1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
CID 827239

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 3399450) is 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(C=C(c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is SNLLJDKZURNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4O3/c18-12-3-6-14(15(19)7-12)17(24)8-16(22-10-20-9-21-22)11-1-4-13(5-2-11)23(25)26/h1-10H.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 389.20 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3399450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).