[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone

C6H2Cl3N7O3 — CID 91142081

IUPAC[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)11-13-15(3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyCYERWNBLNCRIQK-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.12
Rot. Bonds1

About [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone

[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91142081) has the molecular formula C6H2Cl3N7O3 and a molecular weight of 326.49 g/mol. Its IUPAC name is [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91142081
Molecular FormulaC6H2Cl3N7O3
Molecular Weight326.49 g/mol
Exact Mass324.93
IUPAC Name[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)11-13-15(3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyCYERWNBLNCRIQK-UHFFFAOYSA-N
XLogP1.12
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone 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 [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91142081) is [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)Cl.
What is the InChIKey of [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is CYERWNBLNCRIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)11-13-15(3)5(17)14-2-1-10-12-14/h1-2H.
What are the key properties of [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 326.49 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).