3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

C19H14F3N5O2 — CID 6622722

IUPAC3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1
InChIInChI=1S/C19H14F3N5O2/c1-29-15-7-5-14(6-8-15)27-17-16(24-25-27)18(28)26(11-23-17)10-12-3-2-4-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyJIBUUGVXQDARQR-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 6622722) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID6622722
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1
InChIInChI=1S/C19H14F3N5O2/c1-29-15-7-5-14(6-8-15)27-17-16(24-25-27)18(28)26(11-23-17)10-12-3-2-4-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyJIBUUGVXQDARQR-UHFFFAOYSA-N
XLogP3.05
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 6622722) is 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JIBUUGVXQDARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-29-15-7-5-14(6-8-15)27-17-16(24-25-27)18(28)26(11-23-17)10-12-3-2-4-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 401.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 6622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).