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

C16H14N4O3 — CID 3380666

IUPAC5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14N4O3/c1-12-17-18(11-13-7-9-15(10-8-13)20(22)23)16(21)19(12)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyUJFJYAGRENONLK-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.30
Rot. Bonds4

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

5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 3380666) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID3380666
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14N4O3/c1-12-17-18(11-13-7-9-15(10-8-13)20(22)23)16(21)19(12)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyUJFJYAGRENONLK-UHFFFAOYSA-N
XLogP2.30
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.30
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-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one (CID 3380666) is 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is UJFJYAGRENONLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-12-17-18(11-13-7-9-15(10-8-13)20(22)23)16(21)19(12)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 310.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3380666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).