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

C21H17F3N6O2S — CID 55560492

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C21H17F3N6O2S/c1-2-10-29-18(32)15-8-3-4-9-16(15)30-19(29)27-28-20(30)33-12-17(31)26-25-14-7-5-6-13(11-14)21(22,23)24/h2-9,11,25H,1,10,12H2,(H,26,31)
InChIKeyHBICUKMACFINMS-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.48
Rot. Bonds7

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

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide (PubChem CID 55560492) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
PubChem CID55560492
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C21H17F3N6O2S/c1-2-10-29-18(32)15-8-3-4-9-16(15)30-19(29)27-28-20(30)33-12-17(31)26-25-14-7-5-6-13(11-14)21(22,23)24/h2-9,11,25H,1,10,12H2,(H,26,31)
InChIKeyHBICUKMACFINMS-UHFFFAOYSA-N
XLogP3.48
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38209266
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16508397
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
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-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
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-pyrrolidin-1-ylphenyl)acetamide
CID 55814803
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
N-(3-chloro-4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2408357
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide?
The IUPAC name of 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) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide?
The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NNc3cccc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide?
The InChIKey is HBICUKMACFINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-2-10-29-18(32)15-8-3-4-9-16(15)30-19(29)27-28-20(30)33-12-17(31)26-25-14-7-5-6-13(11-14)21(22,23)24/h2-9,11,25H,1,10,12H2,(H,26,31).
What are the key properties of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide has a molecular weight of 474.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide is sourced from PubChem (CID 55560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).