4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H16N4OS — CID 22516417

IUPAC4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccsc3)nnc2n1CCc1ccccc1
InChIInChI=1S/C21H16N4OS/c26-20-17-8-4-5-9-18(17)25-19(16-11-13-27-14-16)22-23-21(25)24(20)12-10-15-6-2-1-3-7-15/h1-9,11,13-14H,10,12H2
InChIKeyZALQUIFNWZGWMF-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.02
Rot. Bonds4

About 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516417) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516417
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccsc3)nnc2n1CCc1ccccc1
InChIInChI=1S/C21H16N4OS/c26-20-17-8-4-5-9-18(17)25-19(16-11-13-27-14-16)22-23-21(25)24(20)12-10-15-6-2-1-3-7-15/h1-9,11,13-14H,10,12H2
InChIKeyZALQUIFNWZGWMF-UHFFFAOYSA-N
XLogP4.02
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
1-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione
CID 14851882
3-Methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
3,13-Dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659223
3-[[[4-(Phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one
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1-(1,3-Benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2371396
1-(1,3-Benzothiazol-2-ylmethylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2492971
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2998944
4-benzyl-1-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 7125864
1-(3-methylphenyl)-4-(2-phenylethyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16017259
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516417) is 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccsc3)nnc2n1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZALQUIFNWZGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c26-20-17-8-4-5-9-18(17)25-19(16-11-13-27-14-16)22-23-21(25)24(20)12-10-15-6-2-1-3-7-15/h1-9,11,13-14H,10,12H2.
What are the key properties of 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 372.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1-thiophen-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).