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

C18H17F3N4O2 — CID 135647261

IUPAC9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CC(C)CC3=O)Nc3nc(C(F)(F)F)nn32)c1
InChIInChI=1S/C18H17F3N4O2/c1-9-6-12-14(13(26)7-9)15(10-4-3-5-11(8-10)27-2)25-17(22-12)23-16(24-25)18(19,20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H,22,23,24)
InChIKeyPLZIEWGKTRXULA-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.57
Rot. Bonds2

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

9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135647261) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135647261
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CC(C)CC3=O)Nc3nc(C(F)(F)F)nn32)c1
InChIInChI=1S/C18H17F3N4O2/c1-9-6-12-14(13(26)7-9)15(10-4-3-5-11(8-10)27-2)25-17(22-12)23-16(24-25)18(19,20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H,22,23,24)
InChIKeyPLZIEWGKTRXULA-UHFFFAOYSA-N
XLogP3.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135647261) is 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CC(C)CC3=O)Nc3nc(C(F)(F)F)nn32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PLZIEWGKTRXULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-9-6-12-14(13(26)7-9)15(10-4-3-5-11(8-10)27-2)25-17(22-12)23-16(24-25)18(19,20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H,22,23,24).
What are the key properties of 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 378.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135647261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).