4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine

C11H9F6N5O — CID 87547369

IUPAC4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine
SMILESCC(COc1cc(-n2cncn2)ncn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6N5O/c1-9(10(12,13)14,11(15,16)17)3-23-8-2-7(19-5-20-8)22-6-18-4-21-22/h2,4-6H,3H2,1H3
InChIKeyAQPMAKKTHWWJEB-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.57
Rot. Bonds4

About 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine

4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine (PubChem CID 87547369) has the molecular formula C11H9F6N5O and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine
PubChem CID87547369
Molecular FormulaC11H9F6N5O
Molecular Weight341.22 g/mol
Exact Mass341.07
IUPAC Name4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine
SMILESCC(COc1cc(-n2cncn2)ncn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6N5O/c1-9(10(12,13)14,11(15,16)17)3-23-8-2-7(19-5-20-8)22-6-18-4-21-22/h2,4-6H,3H2,1H3
InChIKeyAQPMAKKTHWWJEB-UHFFFAOYSA-N
XLogP2.57
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]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-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine (CID 87547369) is 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine is CC(COc1cc(-n2cncn2)ncn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine?
The InChIKey is AQPMAKKTHWWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N5O/c1-9(10(12,13)14,11(15,16)17)3-23-8-2-7(19-5-20-8)22-6-18-4-21-22/h2,4-6H,3H2,1H3.
What are the key properties of 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine?
4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine has a molecular weight of 341.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pyrimidine is sourced from PubChem (CID 87547369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).