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

C17H16N4OS — CID 25421022

IUPAC(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(C)cc1)C3
InChIInChI=1S/C17H16N4OS/c1-10-3-5-11(6-4-10)12-7-14-13(15(22)8-12)9-21-16(18-14)19-17(20-21)23-2/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyMZNANMISUZWXBS-LBPRGKRZSA-N
MW324.41 g/mol
LogP3.07
Rot. Bonds2

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

(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 25421022) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID25421022
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(C)cc1)C3
InChIInChI=1S/C17H16N4OS/c1-10-3-5-11(6-4-10)12-7-14-13(15(22)8-12)9-21-16(18-14)19-17(20-21)23-2/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyMZNANMISUZWXBS-LBPRGKRZSA-N
XLogP3.07
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100674
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
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
(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)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
6-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035373
2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652663
(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108985
(6S)-6-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108906
(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108881

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 25421022) is (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(C)cc1)C3.
What is the InChIKey of (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MZNANMISUZWXBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-3-5-11(6-4-10)12-7-14-13(15(22)8-12)9-21-16(18-14)19-17(20-21)23-2/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 324.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 25421022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).