N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide

C19H16N6O3S — CID 7877648

IUPACN'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
SMILESCC(=O)NNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H16N6O3S/c1-12(26)20-21-16(27)11-29-19-23-22-18-24(13-7-3-2-4-8-13)17(28)14-9-5-6-10-15(14)25(18)19/h2-10H,11H2,1H3,(H,20,26)(H,21,27)
InChIKeyPDJOIDMPQQPRSP-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.29
Rot. Bonds4

About N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide

N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide (PubChem CID 7877648) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
PubChem CID7877648
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
SMILESCC(=O)NNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H16N6O3S/c1-12(26)20-21-16(27)11-29-19-23-22-18-24(13-7-3-2-4-8-13)17(28)14-9-5-6-10-15(14)25(18)19/h2-10H,11H2,1H3,(H,20,26)(H,21,27)
InChIKeyPDJOIDMPQQPRSP-UHFFFAOYSA-N
XLogP1.29
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
N-(4-tert-butylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342610
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
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2410386
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700760
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4025974
N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2648044

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide (CID 7877648) is N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide is CC(=O)NNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The InChIKey is PDJOIDMPQQPRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-12(26)20-21-16(27)11-29-19-23-22-18-24(13-7-3-2-4-8-13)17(28)14-9-5-6-10-15(14)25(18)19/h2-10H,11H2,1H3,(H,20,26)(H,21,27).
What are the key properties of N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide has a molecular weight of 408.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 7877648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).