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

C17H16N4O2 — CID 39428140

IUPACN-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1ccccc1NC(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H16N4O2/c1-12-6-2-4-8-14(12)18-16(22)10-11-21-17(23)13-7-3-5-9-15(13)19-20-21/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyPMTCQARYKNQLKC-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.13
Rot. Bonds4

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

N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 39428140) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID39428140
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1ccccc1NC(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H16N4O2/c1-12-6-2-4-8-14(12)18-16(22)10-11-21-17(23)13-7-3-5-9-15(13)19-20-21/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyPMTCQARYKNQLKC-UHFFFAOYSA-N
XLogP2.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47047461
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
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-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46436600
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55857690
N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47076292
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 39428140) is N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is Cc1ccccc1NC(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is PMTCQARYKNQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-6-2-4-8-14(12)18-16(22)10-11-21-17(23)13-7-3-5-9-15(13)19-20-21/h2-9H,10-11H2,1H3,(H,18,22).
What are the key properties of N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 308.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 39428140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).