5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine

C10H17F3N4 — CID 113327551

IUPAC5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CCCC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-9(2,3)7-8(14)15-16-17(7)6-4-5-10(11,12)13/h4-6,14H2,1-3H3
InChIKeyOMQMKHCCQVQCNJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.50
Rot. Bonds3

About 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine

5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine (PubChem CID 113327551) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine
PubChem CID113327551
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC Name5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CCCC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-9(2,3)7-8(14)15-16-17(7)6-4-5-10(11,12)13/h4-6,14H2,1-3H3
InChIKeyOMQMKHCCQVQCNJ-UHFFFAOYSA-N
XLogP2.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine (CID 113327551) is 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine is CC(C)(C)c1c(N)nnn1CCCC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine?
The InChIKey is OMQMKHCCQVQCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-9(2,3)7-8(14)15-16-17(7)6-4-5-10(11,12)13/h4-6,14H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine?
5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine has a molecular weight of 250.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4,4,4-trifluorobutyl)triazol-4-amine is sourced from PubChem (CID 113327551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).