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

C12H18Cl5N3 — CID 69382460

IUPAC4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(CC(C)(C)C)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl5N3/c1-7(2)20-9(11(13,14)12(15,16)17)8(18-19-20)6-10(3,4)5/h7H,6H2,1-5H3
InChIKeyGCNUCWCDBQDOOJ-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.45
Rot. Bonds3

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

4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (PubChem CID 69382460) has the molecular formula C12H18Cl5N3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
PubChem CID69382460
Molecular FormulaC12H18Cl5N3
Molecular Weight381.56 g/mol
Exact Mass378.99
IUPAC Name4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(CC(C)(C)C)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl5N3/c1-7(2)20-9(11(13,14)12(15,16)17)8(18-19-20)6-10(3,4)5/h7H,6H2,1-5H3
InChIKeyGCNUCWCDBQDOOJ-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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Related Compounds

5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69388078
4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 87804931
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
(5-tert-butyl-1-propan-2-yltriazol-4-yl)methanol
CID 82206812
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87804619
4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388134
1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803967
1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69385511
4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole
CID 69383236
N-methyl-1-(5-methyl-1-propan-2-yltriazol-4-yl)methanamine
CID 84765459
4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87803610
(1-propan-2-yl-5-propyltriazol-4-yl)methanamine
CID 82207030

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (CID 69382460) is 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is CC(C)n1nnc(CC(C)(C)C)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The InChIKey is GCNUCWCDBQDOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl5N3/c1-7(2)20-9(11(13,14)12(15,16)17)8(18-19-20)6-10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
4-(2,2-dimethylpropyl)-5-(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 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 69382460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).