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

C10H7F6N5O — CID 46931700

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1cc(-n2cncn2)ncn1
InChIInChI=1S/C10H7F6N5O/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
InChIKeyKSLWNVLHJCFGGJ-UHFFFAOYSA-N
MW327.19 g/mol
LogP1.97
Rot. Bonds5

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

4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 46931700) has the molecular formula C10H7F6N5O and a molecular weight of 327.19 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID46931700
Molecular FormulaC10H7F6N5O
Molecular Weight327.19 g/mol
Exact Mass327.06
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1cc(-n2cncn2)ncn1
InChIInChI=1S/C10H7F6N5O/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
InChIKeyKSLWNVLHJCFGGJ-UHFFFAOYSA-N
XLogP1.97
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 46931700) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(C(F)(F)F)C(F)(F)COc1cc(-n2cncn2)ncn1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is KSLWNVLHJCFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N5O/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-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 327.19 g/mol, XLogP of 1.97, 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-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 46931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).