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

C15H16N4O3 — CID 3114842

IUPAC5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-11(2)6-15(20)14(18-10-16-9-17-18)8-12-4-3-5-13(7-12)19(21)22/h3-5,7-11H,6H2,1-2H3
InChIKeyCJSUDCVQRISFMG-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.80
Rot. Bonds6

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

5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (PubChem CID 3114842) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
PubChem CID3114842
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-11(2)6-15(20)14(18-10-16-9-17-18)8-12-4-3-5-13(7-12)19(21)22/h3-5,7-11H,6H2,1-2H3
InChIKeyCJSUDCVQRISFMG-UHFFFAOYSA-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'}

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Related Compounds

(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6198154
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
1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
CID 10492403
4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54318587
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
CID 168937962
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (CID 3114842) is 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is CC(C)CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The InChIKey is CJSUDCVQRISFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11(2)6-15(20)14(18-10-16-9-17-18)8-12-4-3-5-13(7-12)19(21)22/h3-5,7-11H,6H2,1-2H3.
What are the key properties of 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
5-methyl-1-(3-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 5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is sourced from PubChem (CID 3114842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).