4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C8H6F5N7O — CID 80871032

IUPAC4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C8H6F5N7O/c9-7(10,8(11,12)13)1-21-6-18-4(14)17-5(19-6)20-3-15-2-16-20/h2-3H,1H2,(H2,14,17,18,19)
InChIKeyGTXHKZUUWZWYAS-UHFFFAOYSA-N
MW311.17 g/mol
LogP0.61
Rot. Bonds4

About 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80871032) has the molecular formula C8H6F5N7O and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80871032
Molecular FormulaC8H6F5N7O
Molecular Weight311.17 g/mol
Exact Mass311.06
IUPAC Name4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C8H6F5N7O/c9-7(10,8(11,12)13)1-21-6-18-4(14)17-5(19-6)20-3-15-2-16-20/h2-3H,1H2,(H2,14,17,18,19)
InChIKeyGTXHKZUUWZWYAS-UHFFFAOYSA-N
XLogP0.61
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861454
4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80879284
4-methoxy-6-(2,2,3,3,3-pentafluoropropoxy)-1,3,5-triazin-2-amine
CID 80878300
4-(3-ethylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80846676
4-(4-bromopyrazol-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853993
4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80880693
4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80878839
4-imidazol-1-yl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-amine
CID 80867876
2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
CID 83215607
2-N-(4-methylpentan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80784608

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80871032) is 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Nc1nc(OCC(F)(F)C(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is GTXHKZUUWZWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5N7O/c9-7(10,8(11,12)13)1-21-6-18-4(14)17-5(19-6)20-3-15-2-16-20/h2-3H,1H2,(H2,14,17,18,19).
What are the key properties of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 311.17 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80871032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).