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

C23H24N4O3S — CID 42968416

IUPAC4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC3CCCCO3)nnc12
InChIInChI=1S/C23H24N4O3S/c1-29-20-12-5-2-8-16(20)14-26-21(28)18-10-3-4-11-19(18)27-22(26)24-25-23(27)31-15-17-9-6-7-13-30-17/h2-5,8,10-12,17H,6-7,9,13-15H2,1H3
InChIKeyQZDWOJADRVZLCS-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.76
Rot. Bonds6

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

4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42968416) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42968416
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC3CCCCO3)nnc12
InChIInChI=1S/C23H24N4O3S/c1-29-20-12-5-2-8-16(20)14-26-21(28)18-10-3-4-11-19(18)27-22(26)24-25-23(27)31-15-17-9-6-7-13-30-17/h2-5,8,10-12,17H,6-7,9,13-15H2,1H3
InChIKeyQZDWOJADRVZLCS-UHFFFAOYSA-N
XLogP3.76
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776681
N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42966744
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7981473
4-[(2-methoxyphenyl)methyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35795612
4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112786174
1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591560
N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 46658597
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924
1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25354734

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42968416) is 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC3CCCCO3)nnc12.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QZDWOJADRVZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-29-20-12-5-2-8-16(20)14-26-21(28)18-10-3-4-11-19(18)27-22(26)24-25-23(27)31-15-17-9-6-7-13-30-17/h2-5,8,10-12,17H,6-7,9,13-15H2,1H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 436.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42968416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).