4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

C18H18N4O3 — CID 3713714

IUPAC4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H18N4O3/c1-12-5-4-6-13(2)17(12)21-14(3)19-20(18(21)23)11-15-7-9-16(10-8-15)22(24)25/h4-10H,11H2,1-3H3
InChIKeyCYPPNEMDKWCCNE-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.92
Rot. Bonds4

About 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 3713714) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID3713714
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H18N4O3/c1-12-5-4-6-13(2)17(12)21-14(3)19-20(18(21)23)11-15-7-9-16(10-8-15)22(24)25/h4-10H,11H2,1-3H3
InChIKeyCYPPNEMDKWCCNE-UHFFFAOYSA-N
XLogP2.92
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.92
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 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 3713714) is 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is Cc1cccc(C)c1-n1c(C)nn(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is CYPPNEMDKWCCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-5-4-6-13(2)17(12)21-14(3)19-20(18(21)23)11-15-7-9-16(10-8-15)22(24)25/h4-10H,11H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 338.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3713714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).