4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H18N4O3S — CID 3929799

IUPAC4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(SC4CCOC4=O)nnc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-6-8-14(9-7-13)12-24-18(26)15-4-2-3-5-16(15)25-20(24)22-23-21(25)29-17-10-11-28-19(17)27/h2-9,17H,10-12H2,1H3
InChIKeyBYLSRHWPDBZAJO-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.81
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 3929799) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID3929799
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(SC4CCOC4=O)nnc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-6-8-14(9-7-13)12-24-18(26)15-4-2-3-5-16(15)25-20(24)22-23-21(25)29-17-10-11-28-19(17)27/h2-9,17H,10-12H2,1H3
InChIKeyBYLSRHWPDBZAJO-UHFFFAOYSA-N
XLogP2.81
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2409348
N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
CID 4790111
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 3929799) is 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(Cn2c(=O)c3ccccc3n3c(SC4CCOC4=O)nnc23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BYLSRHWPDBZAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-6-8-14(9-7-13)12-24-18(26)15-4-2-3-5-16(15)25-20(24)22-23-21(25)29-17-10-11-28-19(17)27/h2-9,17H,10-12H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 406.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 3929799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).