N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide

C14H18N4O2 — CID 92587836

IUPACN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CC)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O2/c1-3-10(15-13(19)4-2)9-18-14(20)11-7-5-6-8-12(11)16-17-18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyPCSCFPDLZLBAIS-JTQLQIEISA-N
MW274.32 g/mol
LogP1.10
Rot. Bonds5

About N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide

N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide (PubChem CID 92587836) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
PubChem CID92587836
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CC)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O2/c1-3-10(15-13(19)4-2)9-18-14(20)11-7-5-6-8-12(11)16-17-18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyPCSCFPDLZLBAIS-JTQLQIEISA-N
XLogP1.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702106
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702102
1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317808
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide?
The IUPAC name of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide (CID 92587836) is N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide?
The canonical SMILES for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide is CCC(=O)N[C@@H](CC)Cn1nnc2ccccc2c1=O.
What is the InChIKey of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide?
The InChIKey is PCSCFPDLZLBAIS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-10(15-13(19)4-2)9-18-14(20)11-7-5-6-8-12(11)16-17-18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide?
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide has a molecular weight of 274.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide is sourced from PubChem (CID 92587836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).