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

C19H19F3N4O2 — CID 5098622

IUPAC9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1C2C(=O)CC(C)(C)C=C2Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C19H19F3N4O2/c1-18(2)8-11-14(12(27)9-18)15(10-6-4-5-7-13(10)28-3)26-17(23-11)24-16(25-26)19(20,21)22/h4-8,14-15H,9H2,1-3H3,(H,23,24,25)
InChIKeyZZEJGCCKWLVOJM-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.82
Rot. Bonds2

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

9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 5098622) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID5098622
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1C2C(=O)CC(C)(C)C=C2Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C19H19F3N4O2/c1-18(2)8-11-14(12(27)9-18)15(10-6-4-5-7-13(10)28-3)26-17(23-11)24-16(25-26)19(20,21)22/h4-8,14-15H,9H2,1-3H3,(H,23,24,25)
InChIKeyZZEJGCCKWLVOJM-UHFFFAOYSA-N
XLogP3.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(2,3-Dimethoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 4445836
9-(2-Ethoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 4445973
9-(2,3-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4448669
9-(2-Methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 5098623
7-(4-methoxyphenyl)-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502189
7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502192
2-cyclohexyl-7-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502195
9-(2-Methoxyphenyl)-2-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 135685888
methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4687166
(6S,7S)-N-(4-methoxyphenyl)-5-methylidene-7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1841538
(6R,8aR,9S)-9-(4-fluorophenyl)-6-(4-methoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1855116
(6S,8aR,9S)-9-(4-fluorophenyl)-6-(4-methoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1855118

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 5098622) is 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1C1C2C(=O)CC(C)(C)C=C2Nc2nc(C(F)(F)F)nn21.
What is the InChIKey of 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZZEJGCCKWLVOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-18(2)8-11-14(12(27)9-18)15(10-6-4-5-7-13(10)28-3)26-17(23-11)24-16(25-26)19(20,21)22/h4-8,14-15H,9H2,1-3H3,(H,23,24,25).
What are the key properties of 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 392.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 5098622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).