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

C17H20N6O3S — CID 7684990

IUPACN'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(C)=O)nnc12
InChIInChI=1S/C17H20N6O3S/c1-3-4-9-22-15(26)12-7-5-6-8-13(12)23-16(22)20-21-17(23)27-10-14(25)19-18-11(2)24/h5-8H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,25)
InChIKeyVPVLOZYWHFMVPC-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.10
Rot. Bonds6

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

N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide (PubChem CID 7684990) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
PubChem CID7684990
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC NameN'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(C)=O)nnc12
InChIInChI=1S/C17H20N6O3S/c1-3-4-9-22-15(26)12-7-5-6-8-13(12)23-16(22)20-21-17(23)27-10-14(25)19-18-11(2)24/h5-8H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,25)
InChIKeyVPVLOZYWHFMVPC-UHFFFAOYSA-N
XLogP1.10
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide (CID 7684990) is N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(C)=O)nnc12.
What is the InChIKey of N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
The InChIKey is VPVLOZYWHFMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-4-9-22-15(26)12-7-5-6-8-13(12)23-16(22)20-21-17(23)27-10-14(25)19-18-11(2)24/h5-8H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,25).
What are the key properties of N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide?
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide has a molecular weight of 388.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 7684990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).