(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H22N4OS — CID 29100631

IUPAC(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccccc1)C3
InChIInChI=1S/C20H22N4OS/c1-13(2)8-9-26-20-22-19-21-17-10-15(14-6-4-3-5-7-14)11-18(25)16(17)12-24(19)23-20/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyIJWGAQKYYALYMS-HNNXBMFYSA-N
MW366.49 g/mol
LogP4.18
Rot. Bonds5

About (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29100631) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29100631
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccccc1)C3
InChIInChI=1S/C20H22N4OS/c1-13(2)8-9-26-20-22-19-21-17-10-15(14-6-4-3-5-7-14)11-18(25)16(17)12-24(19)23-20/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyIJWGAQKYYALYMS-HNNXBMFYSA-N
XLogP4.18
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156663
(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25420811
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100589
ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
CID 16652608
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
(6S)-6-phenyl-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421002
(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
(6R)-6-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100742
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29109001
(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)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29100631) is (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccccc1)C3.
What is the InChIKey of (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IJWGAQKYYALYMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(2)8-9-26-20-22-19-21-17-10-15(14-6-4-3-5-7-14)11-18(25)16(17)12-24(19)23-20/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 366.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29100631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).