2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

C10H8F6N6O — CID 87553310

IUPAC2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESNc1ncnn1-c1cc(OCC(F)(F)C(F)C(F)(F)F)ncn1
InChIInChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(18-3-19-6)22-8(17)20-4-21-22/h1,3-4,7H,2H2,(H2,17,20,21)
InChIKeyOGGMRVGOSMCYTH-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.55
Rot. Bonds5

About 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 87553310) has the molecular formula C10H8F6N6O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
PubChem CID87553310
Molecular FormulaC10H8F6N6O
Molecular Weight342.20 g/mol
Exact Mass342.07
IUPAC Name2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESNc1ncnn1-c1cc(OCC(F)(F)C(F)C(F)(F)F)ncn1
InChIInChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(18-3-19-6)22-8(17)20-4-21-22/h1,3-4,7H,2H2,(H2,17,20,21)
InChIKeyOGGMRVGOSMCYTH-UHFFFAOYSA-N
XLogP1.55
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

5-Bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 57407239
4-(2,2,3,4,4,4-Hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 46931700
5-Methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68718697
5-Methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
CID 68718763
5-Methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68733783
5-Methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842872
2-Methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842873
4-(3,4,4,4-Tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
CID 70842875
4-(3,4,4,4-Tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine
CID 70842912
4-(2,2,3,4,4,4-Hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546177
5-Chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546184
5-Bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546436

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 87553310) is 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is Nc1ncnn1-c1cc(OCC(F)(F)C(F)C(F)(F)F)ncn1.
What is the InChIKey of 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is OGGMRVGOSMCYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(18-3-19-6)22-8(17)20-4-21-22/h1,3-4,7H,2H2,(H2,17,20,21).
What are the key properties of 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 342.20 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 87553310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).