1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole

C12H18Cl5N3 — CID 69386230

IUPAC1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C12H18Cl5N3/c1-4-5-6-20-9(7-8(2)3)10(18-19-20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVTPPJKXOOFLKEM-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.28
Rot. Bonds6

About 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole

1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole (PubChem CID 69386230) has the molecular formula C12H18Cl5N3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole.

Molecular Properties

Compound Name1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
PubChem CID69386230
Molecular FormulaC12H18Cl5N3
Molecular Weight381.56 g/mol
Exact Mass378.99
IUPAC Name1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C12H18Cl5N3/c1-4-5-6-20-9(7-8(2)3)10(18-19-20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVTPPJKXOOFLKEM-UHFFFAOYSA-N
XLogP5.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.28
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

1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
CID 69384490
1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
CID 69383444
1-butyl-5-(2-methylpropyl)-4-propyltriazole
CID 69382483
1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388577
4-methyl-5-(2-methylpropyl)-1-propyltriazole
CID 69387017
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69385511
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
1-butyl-4-propan-2-yl-5-propyltriazole
CID 69385473
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301
1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 87804221
4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
CID 87804685

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole?
The IUPAC name of 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole (CID 69386230) is 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole.
What is the SMILES notation for 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole?
The canonical SMILES for 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole is CCCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1CC(C)C.
What is the InChIKey of 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole?
The InChIKey is VTPPJKXOOFLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl5N3/c1-4-5-6-20-9(7-8(2)3)10(18-19-20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3.
What are the key properties of 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole?
1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole has a molecular weight of 381.56 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole is sourced from PubChem (CID 69386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).