5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine

C11H17F3N4O — CID 139017942

IUPAC5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine
SMILESCOC(CCNc1n[nH]c(C2CCC2)n1)C(F)(F)F
InChIInChI=1S/C11H17F3N4O/c1-19-8(11(12,13)14)5-6-15-10-16-9(17-18-10)7-3-2-4-7/h7-8H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyQGBUMBCDQIYNQF-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.45
Rot. Bonds6

About 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine

5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine (PubChem CID 139017942) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine
PubChem CID139017942
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine
SMILESCOC(CCNc1n[nH]c(C2CCC2)n1)C(F)(F)F
InChIInChI=1S/C11H17F3N4O/c1-19-8(11(12,13)14)5-6-15-10-16-9(17-18-10)7-3-2-4-7/h7-8H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyQGBUMBCDQIYNQF-UHFFFAOYSA-N
XLogP2.45
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine (CID 139017942) is 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine is COC(CCNc1n[nH]c(C2CCC2)n1)C(F)(F)F.
What is the InChIKey of 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is QGBUMBCDQIYNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-19-8(11(12,13)14)5-6-15-10-16-9(17-18-10)7-3-2-4-7/h7-8H,2-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine?
5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 278.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 139017942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).