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

C6H10F3N5 — CID 115522980

IUPAC3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H10F3N5/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H4,10,11,12,13,14)
InChIKeyIZCSUYCBZQZPJJ-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.14
Rot. Bonds4

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

3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 115522980) has the molecular formula C6H10F3N5 and a molecular weight of 209.17 g/mol. Its IUPAC name is 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID115522980
Molecular FormulaC6H10F3N5
Molecular Weight209.17 g/mol
Exact Mass209.09
IUPAC Name3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H10F3N5/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H4,10,11,12,13,14)
InChIKeyIZCSUYCBZQZPJJ-UHFFFAOYSA-N
XLogP1.14
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.14
H-Bond Donors ≤ 53
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-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine (CID 115522980) is 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCCC(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is IZCSUYCBZQZPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N5/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H4,10,11,12,13,14).
What are the key properties of 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 209.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 115522980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).