5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine

C9H15F3N4O — CID 79542847

IUPAC5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
SMILESCC(C)c1c(N)nnn1CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-6(2)7-8(13)14-15-16(7)3-4-17-5-9(10,11)12/h6H,3-5,13H2,1-2H3
InChIKeyRSIVMHWIRXNITR-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.56
Rot. Bonds5

About 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine

5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine (PubChem CID 79542847) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine.

Molecular Properties

Compound Name5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
PubChem CID79542847
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
SMILESCC(C)c1c(N)nnn1CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-6(2)7-8(13)14-15-16(7)3-4-17-5-9(10,11)12/h6H,3-5,13H2,1-2H3
InChIKeyRSIVMHWIRXNITR-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The IUPAC name of 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine (CID 79542847) is 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine.
What is the SMILES notation for 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The canonical SMILES for 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine is CC(C)c1c(N)nnn1CCOCC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The InChIKey is RSIVMHWIRXNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-6(2)7-8(13)14-15-16(7)3-4-17-5-9(10,11)12/h6H,3-5,13H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine has a molecular weight of 252.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine is sourced from PubChem (CID 79542847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).