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

C20H16FN5O — CID 135856165

IUPAC2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(F)cc3)nc1N2
InChIInChI=1S/C20H16FN5O/c21-14-8-6-12(7-9-14)19-24-20-23-15-4-1-5-16(27)17(15)18(26(20)25-19)13-3-2-10-22-11-13/h2-3,6-11,18H,1,4-5H2,(H,23,24,25)
InChIKeyURMWIQLDBPWYSE-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.50
Rot. Bonds2

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

2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135856165) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135856165
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(F)cc3)nc1N2
InChIInChI=1S/C20H16FN5O/c21-14-8-6-12(7-9-14)19-24-20-23-15-4-1-5-16(27)17(15)18(26(20)25-19)13-3-2-10-22-11-13/h2-3,6-11,18H,1,4-5H2,(H,23,24,25)
InChIKeyURMWIQLDBPWYSE-UHFFFAOYSA-N
XLogP3.50
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135610431
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-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666162
9-(4-chlorophenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685827
9-(4-ethoxyphenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769983
9-(1,3-benzodioxol-5-yl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681267
2-(4-chlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135760894
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
2-(3-hydroxypropyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718812
(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753778
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135856165) is 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(F)cc3)nc1N2.
What is the InChIKey of 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is URMWIQLDBPWYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c21-14-8-6-12(7-9-14)19-24-20-23-15-4-1-5-16(27)17(15)18(26(20)25-19)13-3-2-10-22-11-13/h2-3,6-11,18H,1,4-5H2,(H,23,24,25).
What are the key properties of 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 361.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135856165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).