3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole

C8H9Cl8N3 — CID 87806667

IUPAC3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl8N3/c1-2-3-19-5(6(9,10)7(11,12)13)18(4-17-19)8(14,15)16/h4-5H,2-3H2,1H3
InChIKeyQBBRBKVDIVUZNH-UHFFFAOYSA-N
MW430.81 g/mol
LogP5.16
Rot. Bonds3

About 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole

3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 87806667) has the molecular formula C8H9Cl8N3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID87806667
Molecular FormulaC8H9Cl8N3
Molecular Weight430.81 g/mol
Exact Mass426.83
IUPAC Name3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl8N3/c1-2-3-19-5(6(9,10)7(11,12)13)18(4-17-19)8(14,15)16/h4-5H,2-3H2,1H3
InChIKeyQBBRBKVDIVUZNH-UHFFFAOYSA-N
XLogP5.16
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 87806667) is 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is QBBRBKVDIVUZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl8N3/c1-2-3-19-5(6(9,10)7(11,12)13)18(4-17-19)8(14,15)16/h4-5H,2-3H2,1H3.
What are the key properties of 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 430.81 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87806667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).