(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H13F3N4O — CID 29156705

IUPAC(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc([C@H]2CC(=O)c3cn4nc(C(F)(F)F)nc4nc3C2)c1
InChIInChI=1S/C17H13F3N4O/c1-9-3-2-4-10(5-9)11-6-13-12(14(25)7-11)8-24-16(21-13)22-15(23-24)17(18,19)20/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1
InChIKeyJEGFJRQBPUICSF-LLVKDONJSA-N
MW346.31 g/mol
LogP3.36
Rot. Bonds1

About (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156705) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29156705
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc([C@H]2CC(=O)c3cn4nc(C(F)(F)F)nc4nc3C2)c1
InChIInChI=1S/C17H13F3N4O/c1-9-3-2-4-10(5-9)11-6-13-12(14(25)7-11)8-24-16(21-13)22-15(23-24)17(18,19)20/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1
InChIKeyJEGFJRQBPUICSF-LLVKDONJSA-N
XLogP3.36
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035365
(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156723
(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156807
6-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035373
(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156845
6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597
(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108853
(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100674
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421022
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
(6S)-6-phenyl-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421002
(6S)-6-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108906

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156705) is (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc([C@H]2CC(=O)c3cn4nc(C(F)(F)F)nc4nc3C2)c1.
What is the InChIKey of (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JEGFJRQBPUICSF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-9-3-2-4-10(5-9)11-6-13-12(14(25)7-11)8-24-16(21-13)22-15(23-24)17(18,19)20/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1.
What are the key properties of (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 346.31 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).