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

C10H16F3N3 — CID 69385950

IUPAC1-butyl-5-propyl-4-(trifluoromethyl)triazole
SMILESCCCCn1nnc(C(F)(F)F)c1CCC
InChIInChI=1S/C10H16F3N3/c1-3-5-7-16-8(6-4-2)9(14-15-16)10(11,12)13/h3-7H2,1-2H3
InChIKeyVAEQADSMWYKWBC-UHFFFAOYSA-N
MW235.25 g/mol
LogP3.05
Rot. Bonds5

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

1-butyl-5-propyl-4-(trifluoromethyl)triazole (PubChem CID 69385950) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-butyl-5-propyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-butyl-5-propyl-4-(trifluoromethyl)triazole
PubChem CID69385950
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC Name1-butyl-5-propyl-4-(trifluoromethyl)triazole
SMILESCCCCn1nnc(C(F)(F)F)c1CCC
InChIInChI=1S/C10H16F3N3/c1-3-5-7-16-8(6-4-2)9(14-15-16)10(11,12)13/h3-7H2,1-2H3
InChIKeyVAEQADSMWYKWBC-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-propyl-4-(trifluoromethyl)triazole?
The IUPAC name of 1-butyl-5-propyl-4-(trifluoromethyl)triazole (CID 69385950) is 1-butyl-5-propyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-butyl-5-propyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-butyl-5-propyl-4-(trifluoromethyl)triazole is CCCCn1nnc(C(F)(F)F)c1CCC.
What is the InChIKey of 1-butyl-5-propyl-4-(trifluoromethyl)triazole?
The InChIKey is VAEQADSMWYKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-3-5-7-16-8(6-4-2)9(14-15-16)10(11,12)13/h3-7H2,1-2H3.
What are the key properties of 1-butyl-5-propyl-4-(trifluoromethyl)triazole?
1-butyl-5-propyl-4-(trifluoromethyl)triazole has a molecular weight of 235.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-propyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69385950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).