3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine

C5H7F4N5 — CID 106296010

IUPAC3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C5H7F4N5/c6-2(7)5(8,9)1-11-4-12-3(10)13-14-4/h2H,1H2,(H4,10,11,12,13,14)
InChIKeyJPFDXCCGFSMILW-UHFFFAOYSA-N
MW213.14 g/mol
LogP0.70
Rot. Bonds4

About 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 106296010) has the molecular formula C5H7F4N5 and a molecular weight of 213.14 g/mol. Its IUPAC name is 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID106296010
Molecular FormulaC5H7F4N5
Molecular Weight213.14 g/mol
Exact Mass213.06
IUPAC Name3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C5H7F4N5/c6-2(7)5(8,9)1-11-4-12-3(10)13-14-4/h2H,1H2,(H4,10,11,12,13,14)
InChIKeyJPFDXCCGFSMILW-UHFFFAOYSA-N
XLogP0.70
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine (CID 106296010) is 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCC(F)(F)C(F)F)n[nH]1.
What is the InChIKey of 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JPFDXCCGFSMILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F4N5/c6-2(7)5(8,9)1-11-4-12-3(10)13-14-4/h2H,1H2,(H4,10,11,12,13,14).
What are the key properties of 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 213.14 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 106296010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).