3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine

C9H16F2N4O — CID 103150847

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C9H16F2N4O/c10-7(11)6-16-5-3-9-13-8(14-15-9)2-1-4-12/h7H,1-6,12H2,(H,13,14,15)
InChIKeyNHPKWKAUOLVCDW-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.52
Rot. Bonds8

About 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 103150847) has the molecular formula C9H16F2N4O and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID103150847
Molecular FormulaC9H16F2N4O
Molecular Weight234.25 g/mol
Exact Mass234.13
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C9H16F2N4O/c10-7(11)6-16-5-3-9-13-8(14-15-9)2-1-4-12/h7H,1-6,12H2,(H,13,14,15)
InChIKeyNHPKWKAUOLVCDW-UHFFFAOYSA-N
XLogP0.52
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 103150847) is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(CCOCC(F)F)n[nH]1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is NHPKWKAUOLVCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O/c10-7(11)6-16-5-3-9-13-8(14-15-9)2-1-4-12/h7H,1-6,12H2,(H,13,14,15).
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 234.25 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 103150847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).