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

C25H23F3N4O3 — CID 137155461

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

(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 137155461) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 137155461
• Molecular Formula: C25H23F3N4O3
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.17
• IUPAC Name: (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C25H23F3N4O3/c1-13-4-6-14(7-5-13)22-21-17(29-24-30-23(25(26,27)28)31-32(22)24)10-16(11-18(21)33)15-8-9-19(34-2)20(12-15)35-3/h4-9,12,16,22H,10-11H2,1-3H3,(H,29,30,31)/t16-,22-/m0/s1
• InChIKey: JGTSNALUAOPDSH-AOMKIAJQSA-N
• XLogP: 5.04
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 137155461) is (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C)cc2)cc1OC.

What is the InChIKey of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is JGTSNALUAOPDSH-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-13-4-6-14(7-5-13)22-21-17(29-24-30-23(25(26,27)28)31-32(22)24)10-16(11-18(21)33)15-8-9-19(34-2)20(12-15)35-3/h4-9,12,16,22H,10-11H2,1-3H3,(H,29,30,31)/t16-,22-/m0/s1.

What are the key properties of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 484.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 137155461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).