3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

C17H13F3N4O2 — CID 4903059

IUPAC3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)11-4-3-5-12(10-11)21-15(25)8-9-24-16(26)13-6-1-2-7-14(13)22-23-24/h1-7,10H,8-9H2,(H,21,25)
InChIKeyVTUGTLLUUJGYDK-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.84
Rot. Bonds4

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

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 4903059) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID4903059
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)11-4-3-5-12(10-11)21-15(25)8-9-24-16(26)13-6-1-2-7-14(13)22-23-24/h1-7,10H,8-9H2,(H,21,25)
InChIKeyVTUGTLLUUJGYDK-UHFFFAOYSA-N
XLogP2.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 55447993
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56506796
N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 39431762
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(5-bromonaphthalen-2-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 146022046
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 112831150
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 4903059) is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCn1nnc2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VTUGTLLUUJGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)11-4-3-5-12(10-11)21-15(25)8-9-24-16(26)13-6-1-2-7-14(13)22-23-24/h1-7,10H,8-9H2,(H,21,25).
What are the key properties of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 362.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4903059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).