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

C8H10Cl5N3 — CID 69388577

IUPAC1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1CC
InChIInChI=1S/C8H10Cl5N3/c1-3-5-6(14-15-16(5)4-2)7(9,10)8(11,12)13/h3-4H2,1-2H3
InChIKeyIXRUAPQJUMXJFJ-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.86
Rot. Bonds3

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

1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole (PubChem CID 69388577) has the molecular formula C8H10Cl5N3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole.

Molecular Properties

Compound Name1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
PubChem CID69388577
Molecular FormulaC8H10Cl5N3
Molecular Weight325.45 g/mol
Exact Mass322.93
IUPAC Name1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1CC
InChIInChI=1S/C8H10Cl5N3/c1-3-5-6(14-15-16(5)4-2)7(9,10)8(11,12)13/h3-4H2,1-2H3
InChIKeyIXRUAPQJUMXJFJ-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.86
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 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole?
The IUPAC name of 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole (CID 69388577) is 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole.
What is the SMILES notation for 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole?
The canonical SMILES for 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole is CCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1CC.
What is the InChIKey of 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole?
The InChIKey is IXRUAPQJUMXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl5N3/c1-3-5-6(14-15-16(5)4-2)7(9,10)8(11,12)13/h3-4H2,1-2H3.
What are the key properties of 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole?
1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole has a molecular weight of 325.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole is sourced from PubChem (CID 69388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).