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

C21H16F3N5O3S — CID 38209266

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(OC(F)(F)F)c3)nnc12
InChIInChI=1S/C21H16F3N5O3S/c1-2-10-28-18(31)15-8-3-4-9-16(15)29-19(28)26-27-20(29)33-12-17(30)25-13-6-5-7-14(11-13)32-21(22,23)24/h2-9,11H,1,10,12H2,(H,25,30)
InChIKeyQSEYDTPNBIRRAZ-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.86
Rot. Bonds7

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

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 38209266) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 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-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID38209266
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(OC(F)(F)F)c3)nnc12
InChIInChI=1S/C21H16F3N5O3S/c1-2-10-28-18(31)15-8-3-4-9-16(15)29-19(28)26-27-20(29)33-12-17(30)25-13-6-5-7-14(11-13)32-21(22,23)24/h2-9,11H,1,10,12H2,(H,25,30)
InChIKeyQSEYDTPNBIRRAZ-UHFFFAOYSA-N
XLogP3.86
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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-(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
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-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 55560492
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803
N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide
CID 55833492
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668102

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-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 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) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide.
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-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(OC(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-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is QSEYDTPNBIRRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-2-10-28-18(31)15-8-3-4-9-16(15)29-19(28)26-27-20(29)33-12-17(30)25-13-6-5-7-14(11-13)32-21(22,23)24/h2-9,11H,1,10,12H2,(H,25,30).
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-(trifluoromethoxy)phenyl]acetamide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 475.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 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-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 38209266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).