1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone

C12H12N4O3 — CID 539714

IUPAC1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C
InChIInChI=1S/C12H12N4O3/c1-7-6-10(16(18)19)4-5-11(7)15-8(2)12(9(3)17)13-14-15/h4-6H,1-3H3
InChIKeyRPRDYCCNASSGEO-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.99
Rot. Bonds3

About 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone

1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone (PubChem CID 539714) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone
PubChem CID539714
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C
InChIInChI=1S/C12H12N4O3/c1-7-6-10(16(18)19)4-5-11(7)15-8(2)12(9(3)17)13-14-15/h4-6H,1-3H3
InChIKeyRPRDYCCNASSGEO-UHFFFAOYSA-N
XLogP1.99
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.99
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 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone (CID 539714) is 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C.
What is the InChIKey of 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone?
The InChIKey is RPRDYCCNASSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-6-10(16(18)19)4-5-11(7)15-8(2)12(9(3)17)13-14-15/h4-6H,1-3H3.
What are the key properties of 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone?
1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone has a molecular weight of 260.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(2-methyl-4-nitrophenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).