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

C15H16N4O3 — CID 6387587

IUPAC(Z)-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-ZSOIEALJSA-N
MW300.32 g/mol
LogP2.80
Rot. Bonds6

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

(Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (PubChem CID 6387587) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
PubChem CID6387587
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(Z)-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-ZSOIEALJSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The IUPAC name of (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (CID 6387587) is (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.
What is the SMILES notation for (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The canonical SMILES for (Z)-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 (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The InChIKey is ZWHUNMGRFKODGS-ZSOIEALJSA-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 (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
(Z)-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 (Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is sourced from PubChem (CID 6387587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).