7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C14H13F3N4O — CID 4121045

IUPAC7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C14H13F3N4O/c1-8-7-11(9-3-5-10(22-2)6-4-9)21-13(18-8)19-12(20-21)14(15,16)17/h3-7,11H,1-2H3,(H,18,19,20)
InChIKeyXOHYSUDNVOICRP-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.22
Rot. Bonds2

About 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4121045) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4121045
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C14H13F3N4O/c1-8-7-11(9-3-5-10(22-2)6-4-9)21-13(18-8)19-12(20-21)14(15,16)17/h3-7,11H,1-2H3,(H,18,19,20)
InChIKeyXOHYSUDNVOICRP-UHFFFAOYSA-N
XLogP3.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4121045) is 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(C)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XOHYSUDNVOICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-8-7-11(9-3-5-10(22-2)6-4-9)21-13(18-8)19-12(20-21)14(15,16)17/h3-7,11H,1-2H3,(H,18,19,20).
What are the key properties of 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4121045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).