5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole

C12H18Cl5N3 — CID 69388078

IUPAC5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)(C)C
InChIInChI=1S/C12H18Cl5N3/c1-7(2)20-8(6-10(3,4)5)9(18-19-20)11(13,14)12(15,16)17/h7H,6H2,1-5H3
InChIKeyLIOHBWXWGFSTER-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.45
Rot. Bonds3

About 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole

5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (PubChem CID 69388078) has the molecular formula C12H18Cl5N3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
PubChem CID69388078
Molecular FormulaC12H18Cl5N3
Molecular Weight381.56 g/mol
Exact Mass378.99
IUPAC Name5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)(C)C
InChIInChI=1S/C12H18Cl5N3/c1-7(2)20-8(6-10(3,4)5)9(18-19-20)11(13,14)12(15,16)17/h7H,6H2,1-5H3
InChIKeyLIOHBWXWGFSTER-UHFFFAOYSA-N
XLogP5.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (CID 69388078) is 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is CC(C)n1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The InChIKey is LIOHBWXWGFSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl5N3/c1-7(2)20-8(6-10(3,4)5)9(18-19-20)11(13,14)12(15,16)17/h7H,6H2,1-5H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole has a molecular weight of 381.56 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 69388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).