1-(3-methyl-4-nitrophenyl)-1,2,4-triazole

C9H8N4O2 — CID 14450248

IUPAC1-(3-methyl-4-nitrophenyl)-1,2,4-triazole
SMILESCc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2/c1-7-4-8(12-6-10-5-11-12)2-3-9(7)13(14)15/h2-6H,1H3
InChIKeyOWROQSJHLIWNMW-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.48
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole

1-(3-methyl-4-nitrophenyl)-1,2,4-triazole (PubChem CID 14450248) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-1,2,4-triazole
PubChem CID14450248
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name1-(3-methyl-4-nitrophenyl)-1,2,4-triazole
SMILESCc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2/c1-7-4-8(12-6-10-5-11-12)2-3-9(7)13(14)15/h2-6H,1H3
InChIKeyOWROQSJHLIWNMW-UHFFFAOYSA-N
XLogP1.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methyl-4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole (CID 14450248) is 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole is Cc1cc(-n2cncn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole?
The InChIKey is OWROQSJHLIWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-7-4-8(12-6-10-5-11-12)2-3-9(7)13(14)15/h2-6H,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole?
1-(3-methyl-4-nitrophenyl)-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 14450248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).