5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine

C12H18F4N4O2 — CID 139016753

IUPAC5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)C(F)(F)COCCNc1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C12H18F4N4O2/c13-10(14)12(15,16)7-22-6-3-17-11-18-9(19-20-11)8-1-4-21-5-2-8/h8,10H,1-7H2,(H2,17,18,19,20)
InChIKeyFLHFNEQPTWXXSS-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.03
Rot. Bonds8

About 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine

5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 139016753) has the molecular formula C12H18F4N4O2 and a molecular weight of 326.29 g/mol. Its IUPAC name is 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine
PubChem CID139016753
Molecular FormulaC12H18F4N4O2
Molecular Weight326.29 g/mol
Exact Mass326.14
IUPAC Name5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)C(F)(F)COCCNc1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C12H18F4N4O2/c13-10(14)12(15,16)7-22-6-3-17-11-18-9(19-20-11)8-1-4-21-5-2-8/h8,10H,1-7H2,(H2,17,18,19,20)
InChIKeyFLHFNEQPTWXXSS-UHFFFAOYSA-N
XLogP2.03
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine (CID 139016753) is 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine is FC(F)C(F)(F)COCCNc1n[nH]c(C2CCOCC2)n1.
What is the InChIKey of 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is FLHFNEQPTWXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N4O2/c13-10(14)12(15,16)7-22-6-3-17-11-18-9(19-20-11)8-1-4-21-5-2-8/h8,10H,1-7H2,(H2,17,18,19,20).
What are the key properties of 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine?
5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 326.29 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 139016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).