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

C17H16F2N4O3 — CID 135936430

IUPAC9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3ncnn32)c1OC(F)F
InChIInChI=1S/C17H16F2N4O3/c1-25-12-7-2-4-9(15(12)26-16(18)19)14-13-10(5-3-6-11(13)24)22-17-20-8-21-23(14)17/h2,4,7-8,14,16H,3,5-6H2,1H3,(H,20,21,22)
InChIKeyCTBASINEPVHMIR-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.91
Rot. Bonds4

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

9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135936430) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135936430
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3ncnn32)c1OC(F)F
InChIInChI=1S/C17H16F2N4O3/c1-25-12-7-2-4-9(15(12)26-16(18)19)14-13-10(5-3-6-11(13)24)22-17-20-8-21-23(14)17/h2,4,7-8,14,16H,3,5-6H2,1H3,(H,20,21,22)
InChIKeyCTBASINEPVHMIR-UHFFFAOYSA-N
XLogP2.91
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842880
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-(1,3-dimethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135636205
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552899
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
CID 135646017
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754912
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434

Frequently Asked Questions

What is the IUPAC name of 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135936430) is 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3ncnn32)c1OC(F)F.
What is the InChIKey of 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CTBASINEPVHMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-25-12-7-2-4-9(15(12)26-16(18)19)14-13-10(5-3-6-11(13)24)22-17-20-8-21-23(14)17/h2,4,7-8,14,16H,3,5-6H2,1H3,(H,20,21,22).
What are the key properties of 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 362.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135936430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).