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

C13H13F3N4O — CID 136840700

IUPAC2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccc(OC(F)(F)F)cc1)CCN2
InChIInChI=1S/C13H13F3N4O/c1-8-18-12-17-7-6-11(20(12)19-8)9-2-4-10(5-3-9)21-13(14,15)16/h2-5,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyUYWUHXXJPXUFMS-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.89
Rot. Bonds2

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

2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136840700) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136840700
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccc(OC(F)(F)F)cc1)CCN2
InChIInChI=1S/C13H13F3N4O/c1-8-18-12-17-7-6-11(20(12)19-8)9-2-4-10(5-3-9)21-13(14,15)16/h2-5,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyUYWUHXXJPXUFMS-UHFFFAOYSA-N
XLogP2.89
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136710451
7-(4-methylphenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709344
methyl 7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775739
7-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137012178
3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine
CID 136837645
7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775701
7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709411
methyl 2-[7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetate
CID 136775985
7-thiophen-3-yl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709305
2-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136709260
7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775699
7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136840700) is 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2n(n1)C(c1ccc(OC(F)(F)F)cc1)CCN2.
What is the InChIKey of 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UYWUHXXJPXUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-8-18-12-17-7-6-11(20(12)19-8)9-2-4-10(5-3-9)21-13(14,15)16/h2-5,11H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 298.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).