5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine

C5H3F7N4 — CID 539515

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H3F7N4/c6-3(7,1-14-2(13)16-15-1)4(8,9)5(10,11)12/h(H3,13,14,15,16)
InChIKeyWRONHTPBJGQDGJ-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.68
Rot. Bonds2

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine

5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine (PubChem CID 539515) has the molecular formula C5H3F7N4 and a molecular weight of 252.09 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine
PubChem CID539515
Molecular FormulaC5H3F7N4
Molecular Weight252.09 g/mol
Exact Mass252.02
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H3F7N4/c6-3(7,1-14-2(13)16-15-1)4(8,9)5(10,11)12/h(H3,13,14,15,16)
InChIKeyWRONHTPBJGQDGJ-UHFFFAOYSA-N
XLogP1.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine (CID 539515) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WRONHTPBJGQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F7N4/c6-3(7,1-14-2(13)16-15-1)4(8,9)5(10,11)12/h(H3,13,14,15,16).
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 252.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 539515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).