2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H19F3N4O4 — CID 3244691

IUPAC2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC
InChIInChI=1S/C19H19F3N4O4/c1-28-12-8-7-9(15(29-2)16(12)30-3)14-13-10(5-4-6-11(13)27)23-18-24-17(19(20,21)22)25-26(14)18/h7-8,14H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyHFIUIKOQFRUREE-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.34
Rot. Bonds4

About 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3244691) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3244691
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC
InChIInChI=1S/C19H19F3N4O4/c1-28-12-8-7-9(15(29-2)16(12)30-3)14-13-10(5-4-6-11(13)27)23-18-24-17(19(20,21)22)25-26(14)18/h7-8,14H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyHFIUIKOQFRUREE-UHFFFAOYSA-N
XLogP3.34
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3244691) is 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC.
What is the InChIKey of 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HFIUIKOQFRUREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-28-12-8-7-9(15(29-2)16(12)30-3)14-13-10(5-4-6-11(13)27)23-18-24-17(19(20,21)22)25-26(14)18/h7-8,14H,4-6H2,1-3H3,(H,23,24,25).
What are the key properties of 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 424.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3244691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).