1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole

C12H18Cl5N3 — CID 69385511

IUPAC1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCCCc1nnn(CCCC)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl5N3/c1-3-5-7-9-10(11(13,14)12(15,16)17)20(19-18-9)8-6-4-2/h3-8H2,1-2H3
InChIKeySQEMZFMKVYEIKC-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.42
Rot. Bonds7

About 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole

1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole (PubChem CID 69385511) has the molecular formula C12H18Cl5N3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole.

Molecular Properties

Compound Name1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
PubChem CID69385511
Molecular FormulaC12H18Cl5N3
Molecular Weight381.56 g/mol
Exact Mass378.99
IUPAC Name1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCCCc1nnn(CCCC)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl5N3/c1-3-5-7-9-10(11(13,14)12(15,16)17)20(19-18-9)8-6-4-2/h3-8H2,1-2H3
InChIKeySQEMZFMKVYEIKC-UHFFFAOYSA-N
XLogP5.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.42
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 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The IUPAC name of 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole (CID 69385511) is 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole.
What is the SMILES notation for 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The canonical SMILES for 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole is CCCCc1nnn(CCCC)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The InChIKey is SQEMZFMKVYEIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl5N3/c1-3-5-7-9-10(11(13,14)12(15,16)17)20(19-18-9)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole has a molecular weight of 381.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole is sourced from PubChem (CID 69385511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).