4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H16N4O4 — CID 54420288

IUPAC4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H16N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10H,1-3H3
InChIKeyWAHUBXLGCPZKQW-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.18
Rot. Bonds6

About 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 54420288) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID54420288
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H16N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10H,1-3H3
InChIKeyWAHUBXLGCPZKQW-UHFFFAOYSA-N
XLogP2.18
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54318587
(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
4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54291553
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
CID 11626127
CID 11626127
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
CID 11626126
CID 11626126
(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6057158
1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
CID 827239

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 54420288) is 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is COC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1.
What is the InChIKey of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is WAHUBXLGCPZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10H,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 316.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 54420288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).