[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H19F3N4O2S — CID 24523833

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1
InChIInChI=1S/C19H19F3N4O2S/c1-11-15(12(2)26-17(23-11)24-18(25-26)29-3)8-9-16(27)28-10-13-4-6-14(7-5-13)19(20,21)22/h4-7H,8-10H2,1-3H3
InChIKeyYULUDVOUDDUFHY-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.16
Rot. Bonds6

About [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 24523833) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID24523833
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1
InChIInChI=1S/C19H19F3N4O2S/c1-11-15(12(2)26-17(23-11)24-18(25-26)29-3)8-9-16(27)28-10-13-4-6-14(7-5-13)19(20,21)22/h4-7H,8-10H2,1-3H3
InChIKeyYULUDVOUDDUFHY-UHFFFAOYSA-N
XLogP4.16
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 24523833) is [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CSc1nc2nc(C)c(CCC(=O)OCc3ccc(C(F)(F)F)cc3)c(C)n2n1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is YULUDVOUDDUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-11-15(12(2)26-17(23-11)24-18(25-26)29-3)8-9-16(27)28-10-13-4-6-14(7-5-13)19(20,21)22/h4-7H,8-10H2,1-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 424.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 24523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).