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

C18H17F3N4O3 — CID 3237005

IUPAC9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-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)cc1OC
InChIInChI=1S/C18H17F3N4O3/c1-27-12-7-6-9(8-13(12)28-2)15-14-10(4-3-5-11(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h6-8,15H,3-5H2,1-2H3,(H,22,23,24)
InChIKeyGBDKBLGCKLTLFE-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.34
Rot. Bonds3

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

9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3237005) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3237005
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-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)cc1OC
InChIInChI=1S/C18H17F3N4O3/c1-27-12-7-6-9(8-13(12)28-2)15-14-10(4-3-5-11(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h6-8,15H,3-5H2,1-2H3,(H,22,23,24)
InChIKeyGBDKBLGCKLTLFE-UHFFFAOYSA-N
XLogP3.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3237005) is 9-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-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)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GBDKBLGCKLTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-27-12-7-6-9(8-13(12)28-2)15-14-10(4-3-5-11(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h6-8,15H,3-5H2,1-2H3,(H,22,23,24).
What are the key properties of 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 394.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3237005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).