4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H18N4O2S — CID 35195906

IUPAC4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3ccccc3Oc3ccccc3)nnc12
InChIInChI=1S/C23H18N4O2S/c1-26-21(28)18-12-6-7-13-19(18)27-22(26)24-25-23(27)30-15-16-9-5-8-14-20(16)29-17-10-3-2-4-11-17/h2-14H,15H2,1H3
InChIKeyCCYYTTOIIAZLDV-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.67
Rot. Bonds5

About 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 35195906) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID35195906
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3ccccc3Oc3ccccc3)nnc12
InChIInChI=1S/C23H18N4O2S/c1-26-21(28)18-12-6-7-13-19(18)27-22(26)24-25-23(27)30-15-16-9-5-8-14-20(16)29-17-10-3-2-4-11-17/h2-14H,15H2,1H3
InChIKeyCCYYTTOIIAZLDV-UHFFFAOYSA-N
XLogP4.67
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058779
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
1-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298540
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35459453
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522023
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770
1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059231

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 35195906) is 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCc3ccccc3Oc3ccccc3)nnc12.
What is the InChIKey of 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CCYYTTOIIAZLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-26-21(28)18-12-6-7-13-19(18)27-22(26)24-25-23(27)30-15-16-9-5-8-14-20(16)29-17-10-3-2-4-11-17/h2-14H,15H2,1H3.
What are the key properties of 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 414.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 35195906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).