(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one

C15H16N4O3 — CID 6198154

IUPAC(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-11(2)7-15(20)14(18-10-16-9-17-18)8-12-3-5-13(6-4-12)19(21)22/h3-6,8-11H,7H2,1-2H3/b14-8+
InChIKeyZWHUNMGRFKODGS-RIYZIHGNSA-N
MW300.32 g/mol
LogP2.80
Rot. Bonds6

About (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one

(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (PubChem CID 6198154) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
PubChem CID6198154
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-11(2)7-15(20)14(18-10-16-9-17-18)8-12-3-5-13(6-4-12)19(21)22/h3-6,8-11H,7H2,1-2H3/b14-8+
InChIKeyZWHUNMGRFKODGS-RIYZIHGNSA-N
XLogP2.80
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.80
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 (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-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

5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54420288
4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54318587
CID 11626127
CID 11626127
CID 11626126
CID 11626126
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649
(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6057158

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The IUPAC name of (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (CID 6198154) is (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The canonical SMILES for (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is CC(C)CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1.
What is the InChIKey of (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The InChIKey is ZWHUNMGRFKODGS-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11(2)7-15(20)14(18-10-16-9-17-18)8-12-3-5-13(6-4-12)19(21)22/h3-6,8-11H,7H2,1-2H3/b14-8+.
What are the key properties of (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one has a molecular weight of 300.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is sourced from PubChem (CID 6198154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).