[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C8H2Cl8N6O — CID 87803275

IUPAC[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(Cl)(Cl)Cl)nc1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H2Cl8N6O/c9-6(10,8(14,15)16)4-19-3(7(11,12)13)20-22(4)5(23)21-2-17-1-18-21/h1-2H
InChIKeyTTZNMCFECZYBGX-UHFFFAOYSA-N
MW481.77 g/mol
LogP4.21
Rot. Bonds1

About [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87803275) has the molecular formula C8H2Cl8N6O and a molecular weight of 481.77 g/mol. Its IUPAC name is [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87803275
Molecular FormulaC8H2Cl8N6O
Molecular Weight481.77 g/mol
Exact Mass477.78
IUPAC Name[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(Cl)(Cl)Cl)nc1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H2Cl8N6O/c9-6(10,8(14,15)16)4-19-3(7(11,12)13)20-22(4)5(23)21-2-17-1-18-21/h1-2H
InChIKeyTTZNMCFECZYBGX-UHFFFAOYSA-N
XLogP4.21
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87803275) is [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(Cl)(Cl)Cl)nc1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is TTZNMCFECZYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl8N6O/c9-6(10,8(14,15)16)4-19-3(7(11,12)13)20-22(4)5(23)21-2-17-1-18-21/h1-2H.
What are the key properties of [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 481.77 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87803275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).