3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

C13H18N6O — CID 82989349

IUPAC3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NCCc2nncn2C)c(N)c1
InChIInChI=1S/C13H18N6O/c1-15-13(20)9-3-4-11(10(14)7-9)16-6-5-12-18-17-8-19(12)2/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,20)
InChIKeyGBUHIFFRNNXXSG-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.41
Rot. Bonds5

About 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (PubChem CID 82989349) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
PubChem CID82989349
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NCCc2nncn2C)c(N)c1
InChIInChI=1S/C13H18N6O/c1-15-13(20)9-3-4-11(10(14)7-9)16-6-5-12-18-17-8-19(12)2/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,20)
InChIKeyGBUHIFFRNNXXSG-UHFFFAOYSA-N
XLogP0.41
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63356921
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63330742
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
3-amino-N-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
CID 82991446
3-amino-N-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 82992380
3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
CID 156790437
3-amino-N-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxamide
CID 103380246
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-4-[2-(2-amino-2-oxoethoxy)ethylamino]-N-methylbenzamide
CID 106234375
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The IUPAC name of 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (CID 82989349) is 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.
What is the SMILES notation for 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The canonical SMILES for 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is CNC(=O)c1ccc(NCCc2nncn2C)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The InChIKey is GBUHIFFRNNXXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-15-13(20)9-3-4-11(10(14)7-9)16-6-5-12-18-17-8-19(12)2/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,20).
What are the key properties of 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide has a molecular weight of 274.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is sourced from PubChem (CID 82989349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).