3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide

C23H23N7O3S — CID 55376687

IUPAC3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(=O)c3cccc(N(C)C)c3)nnc12
InChIInChI=1S/C23H23N7O3S/c1-4-12-29-21(33)17-10-5-6-11-18(17)30-22(29)26-27-23(30)34-14-19(31)24-25-20(32)15-8-7-9-16(13-15)28(2)3/h4-11,13H,1,12,14H2,2-3H3,(H,24,31)(H,25,32)
InChIKeyZVXDGEJTMLDWBQ-UHFFFAOYSA-N
MW477.55 g/mol
LogP1.85
Rot. Bonds7

About 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide

3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 55376687) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID55376687
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(=O)c3cccc(N(C)C)c3)nnc12
InChIInChI=1S/C23H23N7O3S/c1-4-12-29-21(33)17-10-5-6-11-18(17)30-22(29)26-27-23(30)34-14-19(31)24-25-20(32)15-8-7-9-16(13-15)28(2)3/h4-11,13H,1,12,14H2,2-3H3,(H,24,31)(H,25,32)
InChIKeyZVXDGEJTMLDWBQ-UHFFFAOYSA-N
XLogP1.85
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide with MolForge

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Related Compounds

N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34818845
3-fluoro-4-methyl-N-[2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]ethyl]benzamide
CID 24668525
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 55560492
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-hexyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40681273
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide (CID 55376687) is 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNC(=O)c3cccc(N(C)C)c3)nnc12.
What is the InChIKey of 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is ZVXDGEJTMLDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-4-12-29-21(33)17-10-5-6-11-18(17)30-22(29)26-27-23(30)34-14-19(31)24-25-20(32)15-8-7-9-16(13-15)28(2)3/h4-11,13H,1,12,14H2,2-3H3,(H,24,31)(H,25,32).
What are the key properties of 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide?
3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 477.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N'-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 55376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).