1-butyl-4-chloro-5-(trifluoromethyl)triazole

C7H9ClF3N3 — CID 69385774

IUPAC1-butyl-4-chloro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyMCQXKJDZGCRJEI-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.75
Rot. Bonds3

About 1-butyl-4-chloro-5-(trifluoromethyl)triazole

1-butyl-4-chloro-5-(trifluoromethyl)triazole (PubChem CID 69385774) has the molecular formula C7H9ClF3N3 and a molecular weight of 227.62 g/mol. Its IUPAC name is 1-butyl-4-chloro-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-butyl-4-chloro-5-(trifluoromethyl)triazole
PubChem CID69385774
Molecular FormulaC7H9ClF3N3
Molecular Weight227.62 g/mol
Exact Mass227.04
IUPAC Name1-butyl-4-chloro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyMCQXKJDZGCRJEI-UHFFFAOYSA-N
XLogP2.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloro-5-(trifluoromethyl)triazole?
The IUPAC name of 1-butyl-4-chloro-5-(trifluoromethyl)triazole (CID 69385774) is 1-butyl-4-chloro-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-butyl-4-chloro-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-butyl-4-chloro-5-(trifluoromethyl)triazole is CCCCn1nnc(Cl)c1C(F)(F)F.
What is the InChIKey of 1-butyl-4-chloro-5-(trifluoromethyl)triazole?
The InChIKey is MCQXKJDZGCRJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3.
What are the key properties of 1-butyl-4-chloro-5-(trifluoromethyl)triazole?
1-butyl-4-chloro-5-(trifluoromethyl)triazole has a molecular weight of 227.62 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloro-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69385774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).