3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide

C18H18N4O2S — CID 39444643

IUPAC3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCCSc1ccccc1
InChIInChI=1S/C18H18N4O2S/c23-17(19-11-13-25-14-6-2-1-3-7-14)10-12-22-18(24)15-8-4-5-9-16(15)20-21-22/h1-9H,10-13H2,(H,19,23)
InChIKeyISZPFXDVWNDPGU-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.09
Rot. Bonds7

About 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide (PubChem CID 39444643) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
PubChem CID39444643
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCCSc1ccccc1
InChIInChI=1S/C18H18N4O2S/c23-17(19-11-13-25-14-6-2-1-3-7-14)10-12-22-18(24)15-8-4-5-9-16(15)20-21-22/h1-9H,10-13H2,(H,19,23)
InChIKeyISZPFXDVWNDPGU-UHFFFAOYSA-N
XLogP2.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437289
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391217
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 39576535
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-oxoquinazolin-3-yl)propanamide
CID 134061354

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide?
The IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide (CID 39444643) is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide?
The canonical SMILES for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide is O=C(CCn1nnc2ccccc2c1=O)NCCSc1ccccc1.
What is the InChIKey of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide?
The InChIKey is ISZPFXDVWNDPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(19-11-13-25-14-6-2-1-3-7-14)10-12-22-18(24)15-8-4-5-9-16(15)20-21-22/h1-9H,10-13H2,(H,19,23).
What are the key properties of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide?
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide has a molecular weight of 354.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide is sourced from PubChem (CID 39444643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).