ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H17F3N4O2S — CID 135773766

IUPACethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O2S/c1-4-26-14(25)12-9(2)21-15-22-16(27-3)23-24(15)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-8,13H,4H2,1-3H3,(H,21,22,23)
InChIKeyVFGPXTIWECARAY-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.87
Rot. Bonds4

About ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135773766) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135773766
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Nameethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O2S/c1-4-26-14(25)12-9(2)21-15-22-16(27-3)23-24(15)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-8,13H,4H2,1-3H3,(H,21,22,23)
InChIKeyVFGPXTIWECARAY-UHFFFAOYSA-N
XLogP3.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135773766) is ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VFGPXTIWECARAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-4-26-14(25)12-9(2)21-15-22-16(27-3)23-24(15)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-8,13H,4H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-methylsulfanyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135773766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).