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

C6H2Cl3N7O3 — CID 91585184

IUPAC[5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(Cl)(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyXXDCMQFWMLHDTR-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.12
Rot. Bonds1

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

[5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91585184) has the molecular formula C6H2Cl3N7O3 and a molecular weight of 326.49 g/mol. Its IUPAC name is [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91585184
Molecular FormulaC6H2Cl3N7O3
Molecular Weight326.49 g/mol
Exact Mass324.93
IUPAC Name[5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(Cl)(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyXXDCMQFWMLHDTR-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'}

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Related Compounds

CID 90882820
CID 90882820
CID 91106239
CID 91106239
CID 91558536
CID 91558536
CID 90949233
CID 90949233
CID 91142081
CID 91142081
CID 91170964
CID 91170964
CID 91242925
CID 91242925
CID 91263671
CID 91263671
CID 91321722
CID 91321722
CID 91578986
CID 91578986
CID 91596905
CID 91596905

Frequently Asked Questions

What is the IUPAC name of [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91585184) is [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc(C(Cl)(Cl)Cl)c1[N+](=O)[O-].
What is the InChIKey of [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is XXDCMQFWMLHDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H.
What are the key properties of [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[5-nitro-4-(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 [5-nitro-4-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91585184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).