4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H22N4O3S — CID 112776681

IUPAC4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC3CCCO3)nnc12
InChIInChI=1S/C22H22N4O3S/c1-14-9-10-19(28-2)18(12-14)25-20(27)16-7-3-4-8-17(16)26-21(25)23-24-22(26)30-13-15-6-5-11-29-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3
InChIKeyLQTJDYSBPJFSNV-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.62
Rot. Bonds5

About 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 112776681) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID112776681
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC3CCCO3)nnc12
InChIInChI=1S/C22H22N4O3S/c1-14-9-10-19(28-2)18(12-14)25-20(27)16-7-3-4-8-17(16)26-21(25)23-24-22(26)30-13-15-6-5-11-29-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3
InChIKeyLQTJDYSBPJFSNV-UHFFFAOYSA-N
XLogP3.62
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-ethylsulfanyl-4-(2-methoxy-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804883
3-(2-methoxy-5-methylphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2609669
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 134042716
1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42966744
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 40657330
1-(2-methoxy-5-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)tetrazole
CID 2997968
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512892
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 112776681) is 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC3CCCO3)nnc12.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LQTJDYSBPJFSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-9-10-19(28-2)18(12-14)25-20(27)16-7-3-4-8-17(16)26-21(25)23-24-22(26)30-13-15-6-5-11-29-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3.
What are the key properties of 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 422.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 112776681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).