1-ethyl-4-propyl-5-(trichloromethyl)triazole

C8H12Cl3N3 — CID 69382017

IUPAC1-ethyl-4-propyl-5-(trichloromethyl)triazole
SMILESCCCc1nnn(CC)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3N3/c1-3-5-6-7(8(9,10)11)14(4-2)13-12-6/h3-5H2,1-2H3
InChIKeyBIMFCSOERGHVBY-UHFFFAOYSA-N
MW256.56 g/mol
LogP3.08
Rot. Bonds3

About 1-ethyl-4-propyl-5-(trichloromethyl)triazole

1-ethyl-4-propyl-5-(trichloromethyl)triazole (PubChem CID 69382017) has the molecular formula C8H12Cl3N3 and a molecular weight of 256.56 g/mol. Its IUPAC name is 1-ethyl-4-propyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-propyl-5-(trichloromethyl)triazole
PubChem CID69382017
Molecular FormulaC8H12Cl3N3
Molecular Weight256.56 g/mol
Exact Mass255.01
IUPAC Name1-ethyl-4-propyl-5-(trichloromethyl)triazole
SMILESCCCc1nnn(CC)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3N3/c1-3-5-6-7(8(9,10)11)14(4-2)13-12-6/h3-5H2,1-2H3
InChIKeyBIMFCSOERGHVBY-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 53.08
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-ethyl-4-propyl-5-(trichloromethyl)triazole?
The IUPAC name of 1-ethyl-4-propyl-5-(trichloromethyl)triazole (CID 69382017) is 1-ethyl-4-propyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 1-ethyl-4-propyl-5-(trichloromethyl)triazole?
The canonical SMILES for 1-ethyl-4-propyl-5-(trichloromethyl)triazole is CCCc1nnn(CC)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-ethyl-4-propyl-5-(trichloromethyl)triazole?
The InChIKey is BIMFCSOERGHVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3N3/c1-3-5-6-7(8(9,10)11)14(4-2)13-12-6/h3-5H2,1-2H3.
What are the key properties of 1-ethyl-4-propyl-5-(trichloromethyl)triazole?
1-ethyl-4-propyl-5-(trichloromethyl)triazole has a molecular weight of 256.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-propyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).