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

C10H9Cl5N6O — CID 69383278

IUPAC[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H9Cl5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3
InChIKeyQATRKBZCANGYPY-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.51
Rot. Bonds2

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

[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69383278) has the molecular formula C10H9Cl5N6O and a molecular weight of 406.49 g/mol. Its IUPAC name is [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69383278
Molecular FormulaC10H9Cl5N6O
Molecular Weight406.49 g/mol
Exact Mass403.93
IUPAC Name[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H9Cl5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3
InChIKeyQATRKBZCANGYPY-UHFFFAOYSA-N
XLogP3.51
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-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 [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69383278) is [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)c1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n(C(=O)n2cncn2)n1.
What is the InChIKey of [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is QATRKBZCANGYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3.
What are the key properties of [5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 3.51, 2 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-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).