5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

C17H16N4O3 — CID 3845247

IUPAC5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-12-3-7-15(8-4-12)20-13(2)18-19(17(20)22)11-14-5-9-16(10-6-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyFHNGOFQMXWQMON-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.61
Rot. Bonds4

About 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 3845247) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID3845247
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-12-3-7-15(8-4-12)20-13(2)18-19(17(20)22)11-14-5-9-16(10-6-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyFHNGOFQMXWQMON-UHFFFAOYSA-N
XLogP2.61
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 3845247) is 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is FHNGOFQMXWQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12-3-7-15(8-4-12)20-13(2)18-19(17(20)22)11-14-5-9-16(10-6-14)21(23)24/h3-10H,11H2,1-2H3.
What are the key properties of 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 324.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3845247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).