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

C9H13F3N4O — CID 79547500

IUPAC5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
SMILESNc1nnn(CCOCC(F)(F)F)c1C1CC1
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)5-17-4-3-16-7(6-1-2-6)8(13)14-15-16/h6H,1-5,13H2
InChIKeyJWGJEVHCPALMGE-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.32
Rot. Bonds5

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

5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine (PubChem CID 79547500) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
PubChem CID79547500
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
SMILESNc1nnn(CCOCC(F)(F)F)c1C1CC1
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)5-17-4-3-16-7(6-1-2-6)8(13)14-15-16/h6H,1-5,13H2
InChIKeyJWGJEVHCPALMGE-UHFFFAOYSA-N
XLogP1.32
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.32
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-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The IUPAC name of 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine (CID 79547500) is 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine.
What is the SMILES notation for 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The canonical SMILES for 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine is Nc1nnn(CCOCC(F)(F)F)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
The InChIKey is JWGJEVHCPALMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)5-17-4-3-16-7(6-1-2-6)8(13)14-15-16/h6H,1-5,13H2.
What are the key properties of 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine?
5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine has a molecular weight of 250.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine is sourced from PubChem (CID 79547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).