3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide

C12H13N5O2 — CID 114386749

IUPAC3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nccnn2)cc1N
InChIInChI=1S/C12H13N5O2/c1-2-19-10-4-3-8(7-9(10)13)11(18)16-12-14-5-6-15-17-12/h3-7H,2,13H2,1H3,(H,14,16,17,18)
InChIKeyYMBAXHLLQUOEQJ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.10
Rot. Bonds4

About 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide

3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114386749) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114386749
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nccnn2)cc1N
InChIInChI=1S/C12H13N5O2/c1-2-19-10-4-3-8(7-9(10)13)11(18)16-12-14-5-6-15-17-12/h3-7H,2,13H2,1H3,(H,14,16,17,18)
InChIKeyYMBAXHLLQUOEQJ-UHFFFAOYSA-N
XLogP1.10
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-ethoxy-N-pyrimidin-2-ylbenzamide
CID 61093521
3-amino-4-ethoxy-N-(thiatriazol-5-yl)benzamide
CID 114911608
3-amino-4-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 61090016
3-amino-4-ethoxy-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
CID 104616103
4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
CID 114389514
3-amino-4-ethoxy-N-(2-hydroxyethyl)benzamide
CID 61093968
3-amino-N-(2,5-dibromophenyl)-4-ethoxybenzamide
CID 61466319
3-amino-4-ethoxy-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 104616291
3-amino-N-(4-bromo-2-methylphenyl)-4-ethoxybenzamide
CID 61091755
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
3-amino-4-methyl-N-pyrimidin-2-ylbenzamide
CID 24691828
3-amino-N-(4-bromo-2-fluorophenyl)-4-ethoxybenzamide
CID 61090839

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide (CID 114386749) is 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide is CCOc1ccc(C(=O)Nc2nccnn2)cc1N.
What is the InChIKey of 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is YMBAXHLLQUOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-2-19-10-4-3-8(7-9(10)13)11(18)16-12-14-5-6-15-17-12/h3-7H,2,13H2,1H3,(H,14,16,17,18).
What are the key properties of 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide?
3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 259.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114386749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).