2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide

C19H17N5O3S — CID 18774748

IUPAC2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H17N5O3S/c1-20-16(25)11-28-19-22-21-18-23(12-7-9-13(27-2)10-8-12)17(26)14-5-3-4-6-15(14)24(18)19/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyCSIJYSLQGZRNSB-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.88
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide (PubChem CID 18774748) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
PubChem CID18774748
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H17N5O3S/c1-20-16(25)11-28-19-22-21-18-23(12-7-9-13(27-2)10-8-12)17(26)14-5-3-4-6-15(14)24(18)19/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyCSIJYSLQGZRNSB-UHFFFAOYSA-N
XLogP1.88
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4828626
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4828677
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2648044
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55863317
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide (CID 18774748) is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide?
The InChIKey is CSIJYSLQGZRNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-20-16(25)11-28-19-22-21-18-23(12-7-9-13(27-2)10-8-12)17(26)14-5-3-4-6-15(14)24(18)19/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide?
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide has a molecular weight of 395.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 18774748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).