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

C16H13BrF2N4O2 — CID 136842880

IUPAC(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1cc(Br)ccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C16H13BrF2N4O2/c17-8-4-5-12(25-15(18)19)9(6-8)14-13-10(2-1-3-11(13)24)22-16-20-7-21-23(14)16/h4-7,14-15H,1-3H2,(H,20,21,22)/t14-/m0/s1
InChIKeyBBRVQXIIPCNVDF-AWEZNQCLSA-N
MW411.21 g/mol
LogP3.66
Rot. Bonds3

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

(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136842880) has the molecular formula C16H13BrF2N4O2 and a molecular weight of 411.21 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136842880
Molecular FormulaC16H13BrF2N4O2
Molecular Weight411.21 g/mol
Exact Mass410.02
IUPAC Name(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1cc(Br)ccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C16H13BrF2N4O2/c17-8-4-5-12(25-15(18)19)9(6-8)14-13-10(2-1-3-11(13)24)22-16-20-7-21-23(14)16/h4-7,14-15H,1-3H2,(H,20,21,22)/t14-/m0/s1
InChIKeyBBRVQXIIPCNVDF-AWEZNQCLSA-N
XLogP3.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936430
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690467
9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135826054
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736570
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(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
9-(1,3-dimethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135636205
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752278
(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752285
2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
CID 135646017

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1cc(Br)ccc1OC(F)F)n1ncnc1N2.
What is the InChIKey of (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BBRVQXIIPCNVDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13BrF2N4O2/c17-8-4-5-12(25-15(18)19)9(6-8)14-13-10(2-1-3-11(13)24)22-16-20-7-21-23(14)16/h4-7,14-15H,1-3H2,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 411.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136842880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).