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

C24H22N4OS — CID 29156807

IUPAC(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)c1
InChIInChI=1S/C24H22N4OS/c1-15-6-5-9-17(10-15)19-11-21-20(22(29)12-19)13-28-23(25-21)26-24(27-28)30-14-18-8-4-3-7-16(18)2/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyZXRCNZMRXAWFNL-LJQANCHMSA-N
MW414.53 g/mol
LogP4.95
Rot. Bonds4

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

(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156807) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29156807
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)c1
InChIInChI=1S/C24H22N4OS/c1-15-6-5-9-17(10-15)19-11-21-20(22(29)12-19)13-28-23(25-21)26-24(27-28)30-14-18-8-4-3-7-16(18)2/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyZXRCNZMRXAWFNL-LJQANCHMSA-N
XLogP4.95
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156723
(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108881
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-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035424
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035413
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
(6R)-2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100686
2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228136
(6R)-6-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156705
(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156996

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156807) is (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-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-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)c1.
What is the InChIKey of (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZXRCNZMRXAWFNL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-15-6-5-9-17(10-15)19-11-21-20(22(29)12-19)13-28-23(25-21)26-24(27-28)30-14-18-8-4-3-7-16(18)2/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).