1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H20N4O2S — CID 42966744

IUPAC1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCC3CCCCO3)nnc2n1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-19-17-11-4-5-12-18(17)25-20(24(19)15-8-2-1-3-9-15)22-23-21(25)28-14-16-10-6-7-13-27-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2
InChIKeyQHEWHOAFFBXEGI-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.69
Rot. Bonds4

About 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42966744) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42966744
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCC3CCCCO3)nnc2n1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-19-17-11-4-5-12-18(17)25-20(24(19)15-8-2-1-3-9-15)22-23-21(25)28-14-16-10-6-7-13-27-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2
InChIKeyQHEWHOAFFBXEGI-UHFFFAOYSA-N
XLogP3.69
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42968416
4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776681
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
6-[[(2S)-oxan-2-yl]methylsulfanyl]benzimidazolo[1,2-c]quinazoline
CID 7149454

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42966744) is 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(SCC3CCCCO3)nnc2n1-c1ccccc1.
What is the InChIKey of 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QHEWHOAFFBXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-19-17-11-4-5-12-18(17)25-20(24(19)15-8-2-1-3-9-15)22-23-21(25)28-14-16-10-6-7-13-27-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2.
What are the key properties of 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 392.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42966744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).