ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate

C19H18N4O3S — CID 16652608

IUPACethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3
InChIInChI=1S/C19H18N4O3S/c1-2-26-17(25)11-27-19-21-18-20-15-8-13(12-6-4-3-5-7-12)9-16(24)14(15)10-23(18)22-19/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyQIRJTJKEGGKDDU-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate

ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate (PubChem CID 16652608) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
PubChem CID16652608
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3
InChIInChI=1S/C19H18N4O3S/c1-2-26-17(25)11-27-19-21-18-20-15-8-13(12-6-4-3-5-7-12)9-16(24)14(15)10-23(18)22-19/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyQIRJTJKEGGKDDU-UHFFFAOYSA-N
XLogP2.69
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 6500352
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 4328979
1-(4,6-dimethylpyrimidin-2-yl)-6-(3-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16457556
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 3159876
2-methyl-6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 666897
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2990108
6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 3161780
2-(methylthio)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3161782
2-methyl-3,8-diphenyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
CID 3974222
Ethyl 2-(benzylsulfanyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 6458002
1-[7-Methyl-2-(4-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-ethanone
CID 6485739
N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 4894936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate (CID 16652608) is ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3.
What is the InChIKey of ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate?
The InChIKey is QIRJTJKEGGKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-26-17(25)11-27-19-21-18-20-15-8-13(12-6-4-3-5-7-12)9-16(24)14(15)10-23(18)22-19/h3-7,10,13H,2,8-9,11H2,1H3.
What are the key properties of ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate?
ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate has a molecular weight of 382.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 16652608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).