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

C21H16ClFN4O — CID 135610253

IUPAC2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1F)n1nc(-c3ccccc3Cl)nc1N2
InChIInChI=1S/C21H16ClFN4O/c22-14-8-3-1-6-12(14)20-25-21-24-16-10-5-11-17(28)18(16)19(27(21)26-20)13-7-2-4-9-15(13)23/h1-4,6-9,19H,5,10-11H2,(H,24,25,26)
InChIKeyAQVHOTOLGKRJHJ-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.76
Rot. Bonds2

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

2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135610253) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135610253
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1F)n1nc(-c3ccccc3Cl)nc1N2
InChIInChI=1S/C21H16ClFN4O/c22-14-8-3-1-6-12(14)20-25-21-24-16-10-5-11-17(28)18(16)19(27(21)26-20)13-7-2-4-9-15(13)23/h1-4,6-9,19H,5,10-11H2,(H,24,25,26)
InChIKeyAQVHOTOLGKRJHJ-UHFFFAOYSA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592117
2-(2-chlorophenyl)-9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776145
9-(2-fluorophenyl)-2-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135838874
9-(2-fluorophenyl)-2-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670421
9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135719495
9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824904
2-(2-chlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681259
2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609158
(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611543
(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753738
(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753756
2-(2-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822982

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135610253) is 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccccc1F)n1nc(-c3ccccc3Cl)nc1N2.
What is the InChIKey of 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AQVHOTOLGKRJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c22-14-8-3-1-6-12(14)20-25-21-24-16-10-5-11-17(28)18(16)19(27(21)26-20)13-7-2-4-9-15(13)23/h1-4,6-9,19H,5,10-11H2,(H,24,25,26).
What are the key properties of 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 394.84 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135610253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).