(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H18BrFN4OS — CID 136701395

IUPAC(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)c(Br)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H18BrFN4OS/c1-18(2)7-12-14(13(25)8-18)15(9-4-5-11(20)10(19)6-9)24-16(21-12)22-17(23-24)26-3/h4-6,15H,7-8H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKeyNVBZKFOUZRFXGT-OAHLLOKOSA-N
MW437.34 g/mol
LogP4.56
Rot. Bonds2

About (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136701395) has the molecular formula C18H18BrFN4OS and a molecular weight of 437.34 g/mol. Its IUPAC name is (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136701395
Molecular FormulaC18H18BrFN4OS
Molecular Weight437.34 g/mol
Exact Mass436.04
IUPAC Name(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)c(Br)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H18BrFN4OS/c1-18(2)7-12-14(13(25)8-18)15(9-4-5-11(20)10(19)6-9)24-16(21-12)22-17(23-24)26-3/h4-6,15H,7-8H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKeyNVBZKFOUZRFXGT-OAHLLOKOSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
9-(2-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891190
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554686
(9S)-9-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690488
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136821206
9-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3623010
9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887658
9-(4-fluorophenyl)-6,6-dimethyl-2-pentylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573023
(9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806826

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136701395) is (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@H](c1ccc(F)c(Br)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NVBZKFOUZRFXGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18BrFN4OS/c1-18(2)7-12-14(13(25)8-18)15(9-4-5-11(20)10(19)6-9)24-16(21-12)22-17(23-24)26-3/h4-6,15H,7-8H2,1-3H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 437.34 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136701395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).