4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine

C10H7F6N5S — CID 87548240

IUPAC4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)CSc1cc(-n2cncn2)ncn1
InChIInChI=1S/C10H7F6N5S/c11-8(10(14,15)16)9(12,13)2-22-7-1-6(18-4-19-7)21-5-17-3-20-21/h1,3-5,8H,2H2
InChIKeyDJTATNPURMOODX-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.69
Rot. Bonds5

About 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine

4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87548240) has the molecular formula C10H7F6N5S and a molecular weight of 343.26 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87548240
Molecular FormulaC10H7F6N5S
Molecular Weight343.26 g/mol
Exact Mass343.03
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)CSc1cc(-n2cncn2)ncn1
InChIInChI=1S/C10H7F6N5S/c11-8(10(14,15)16)9(12,13)2-22-7-1-6(18-4-19-7)21-5-17-3-20-21/h1,3-5,8H,2H2
InChIKeyDJTATNPURMOODX-UHFFFAOYSA-N
XLogP2.69
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87548240) is 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(C(F)(F)F)C(F)(F)CSc1cc(-n2cncn2)ncn1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is DJTATNPURMOODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N5S/c11-8(10(14,15)16)9(12,13)2-22-7-1-6(18-4-19-7)21-5-17-3-20-21/h1,3-5,8H,2H2.
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 343.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).