5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H18F2N4O — CID 3239793

IUPAC5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C1CC(c2ccccc2OC(F)F)Nc2ncnn21
InChIInChI=1S/C19H18F2N4O/c1-12-6-2-3-7-13(12)16-10-15(24-19-22-11-23-25(16)19)14-8-4-5-9-17(14)26-18(20)21/h2-9,11,15-16,18H,10H2,1H3,(H,22,23,24)
InChIKeyWCLTXUVKXWDTOY-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.33
Rot. Bonds4

About 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3239793) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3239793
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C1CC(c2ccccc2OC(F)F)Nc2ncnn21
InChIInChI=1S/C19H18F2N4O/c1-12-6-2-3-7-13(12)16-10-15(24-19-22-11-23-25(16)19)14-8-4-5-9-17(14)26-18(20)21/h2-9,11,15-16,18H,10H2,1H3,(H,22,23,24)
InChIKeyWCLTXUVKXWDTOY-UHFFFAOYSA-N
XLogP4.33
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3239793) is 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccccc1C1CC(c2ccccc2OC(F)F)Nc2ncnn21.
What is the InChIKey of 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WCLTXUVKXWDTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-12-6-2-3-7-13(12)16-10-15(24-19-22-11-23-25(16)19)14-8-4-5-9-17(14)26-18(20)21/h2-9,11,15-16,18H,10H2,1H3,(H,22,23,24).
What are the key properties of 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 356.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3239793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).