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

C6H7Cl4N3 — CID 69381599

IUPAC4-chloro-1-propyl-5-(trichloromethyl)triazole
SMILESCCCn1nnc(Cl)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl4N3/c1-2-3-13-4(6(8,9)10)5(7)11-12-13/h2-3H2,1H3
InChIKeyKSSWYMHOESGLER-UHFFFAOYSA-N
MW262.95 g/mol
LogP3.17
Rot. Bonds2

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

4-chloro-1-propyl-5-(trichloromethyl)triazole (PubChem CID 69381599) has the molecular formula C6H7Cl4N3 and a molecular weight of 262.95 g/mol. Its IUPAC name is 4-chloro-1-propyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-chloro-1-propyl-5-(trichloromethyl)triazole
PubChem CID69381599
Molecular FormulaC6H7Cl4N3
Molecular Weight262.95 g/mol
Exact Mass260.94
IUPAC Name4-chloro-1-propyl-5-(trichloromethyl)triazole
SMILESCCCn1nnc(Cl)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl4N3/c1-2-3-13-4(6(8,9)10)5(7)11-12-13/h2-3H2,1H3
InChIKeyKSSWYMHOESGLER-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.95
LogP ≤ 53.17
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 4-chloro-1-propyl-5-(trichloromethyl)triazole?
The IUPAC name of 4-chloro-1-propyl-5-(trichloromethyl)triazole (CID 69381599) is 4-chloro-1-propyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-chloro-1-propyl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-chloro-1-propyl-5-(trichloromethyl)triazole is CCCn1nnc(Cl)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-1-propyl-5-(trichloromethyl)triazole?
The InChIKey is KSSWYMHOESGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl4N3/c1-2-3-13-4(6(8,9)10)5(7)11-12-13/h2-3H2,1H3.
What are the key properties of 4-chloro-1-propyl-5-(trichloromethyl)triazole?
4-chloro-1-propyl-5-(trichloromethyl)triazole has a molecular weight of 262.95 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69381599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).