2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole

C4H5F3N4O2 — CID 69381608

IUPAC2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C4H5F3N4O2/c1-9-3(11(12)13)10(2-8-9)4(5,6)7/h2-3H,1H3
InChIKeyCXOKMTUMJXVYIR-UHFFFAOYSA-N
MW198.10 g/mol
LogP0.26
Rot. Bonds1

About 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole

2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69381608) has the molecular formula C4H5F3N4O2 and a molecular weight of 198.10 g/mol. Its IUPAC name is 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69381608
Molecular FormulaC4H5F3N4O2
Molecular Weight198.10 g/mol
Exact Mass198.04
IUPAC Name2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C4H5F3N4O2/c1-9-3(11(12)13)10(2-8-9)4(5,6)7/h2-3H,1H3
InChIKeyCXOKMTUMJXVYIR-UHFFFAOYSA-N
XLogP0.26
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 69381608) is 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole is CN1N=CN(C(F)(F)F)C1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is CXOKMTUMJXVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O2/c1-9-3(11(12)13)10(2-8-9)4(5,6)7/h2-3H,1H3.
What are the key properties of 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole?
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 198.10 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).