4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine

C9H12F3N9 — CID 115523283

IUPAC4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NCCCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C9H12F3N9/c10-9(11,12)2-1-3-15-6-17-7(20-13)19-8(18-6)21-5-14-4-16-21/h4-5H,1-3,13H2,(H2,15,17,18,19,20)
InChIKeyXEZBQHVFTXWMFY-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.49
Rot. Bonds6

About 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine

4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine (PubChem CID 115523283) has the molecular formula C9H12F3N9 and a molecular weight of 303.25 g/mol. Its IUPAC name is 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine
PubChem CID115523283
Molecular FormulaC9H12F3N9
Molecular Weight303.25 g/mol
Exact Mass303.12
IUPAC Name4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NCCCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C9H12F3N9/c10-9(11,12)2-1-3-15-6-17-7(20-13)19-8(18-6)21-5-14-4-16-21/h4-5H,1-3,13H2,(H2,15,17,18,19,20)
InChIKeyXEZBQHVFTXWMFY-UHFFFAOYSA-N
XLogP0.49
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine (CID 115523283) is 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine is NNc1nc(NCCCC(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine?
The InChIKey is XEZBQHVFTXWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N9/c10-9(11,12)2-1-3-15-6-17-7(20-13)19-8(18-6)21-5-14-4-16-21/h4-5H,1-3,13H2,(H2,15,17,18,19,20).
What are the key properties of 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine?
4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine has a molecular weight of 303.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(4,4,4-trifluorobutyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 115523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).