(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H18N4O2 — CID 135937546

IUPAC(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C17H18N4O2/c1-9-6-13-15(14(23)7-9)16(11-4-3-5-12(22)8-11)21-17(19-13)18-10(2)20-21/h3-5,8-9,16,22H,6-7H2,1-2H3,(H,18,19,20)/t9-,16+/m0/s1
InChIKeyBUADBQCKIXKPQU-XXFAHNHDSA-N
MW310.36 g/mol
LogP2.56
Rot. Bonds1

About (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135937546) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135937546
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C17H18N4O2/c1-9-6-13-15(14(23)7-9)16(11-4-3-5-12(22)8-11)21-17(19-13)18-10(2)20-21/h3-5,8-9,16,22H,6-7H2,1-2H3,(H,18,19,20)/t9-,16+/m0/s1
InChIKeyBUADBQCKIXKPQU-XXFAHNHDSA-N
XLogP2.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6R,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934248
(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934247
(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904694
(6S,9S)-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874780
(6S,9R)-2,6-dimethyl-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904483
(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
(6S,9S)-9-(4-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750736
(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881708
(6R,9R)-2,6-dimethyl-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904564
(6R,9R)-9-(2,4-dichlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904494
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377
(6R,9R)-2,6-dimethyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874822

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135937546) is (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2.
What is the InChIKey of (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BUADBQCKIXKPQU-XXFAHNHDSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-9-6-13-15(14(23)7-9)16(11-4-3-5-12(22)8-11)21-17(19-13)18-10(2)20-21/h3-5,8-9,16,22H,6-7H2,1-2H3,(H,18,19,20)/t9-,16+/m0/s1.
What are the key properties of (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 310.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135937546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).