3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide

C12H16N6O — CID 106281246

IUPAC3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2ncn[nH]2)c(N)c1
InChIInChI=1S/C12H16N6O/c1-7(11-15-6-16-18-11)17-10-4-3-8(5-9(10)13)12(19)14-2/h3-7,17H,13H2,1-2H3,(H,14,19)(H,15,16,18)
InChIKeyWWHDJCOVZSIOSN-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide

3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide (PubChem CID 106281246) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide
PubChem CID106281246
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2ncn[nH]2)c(N)c1
InChIInChI=1S/C12H16N6O/c1-7(11-15-6-16-18-11)17-10-4-3-8(5-9(10)13)12(19)14-2/h3-7,17H,13H2,1-2H3,(H,14,19)(H,15,16,18)
InChIKeyWWHDJCOVZSIOSN-UHFFFAOYSA-N
XLogP0.92
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-4-[1-(2H-tetrazol-5-yl)ethylamino]benzamide
CID 82989343
3-amino-4-[1-(4-chlorophenyl)ethylamino]-N-methylbenzamide
CID 82991478
3-amino-N-methyl-4-(1-pyridin-3-ylethylamino)benzamide
CID 82988367
3-amino-4-[1-(furan-2-yl)ethylamino]-N-methylbenzamide
CID 82989046
3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82988580
3-amino-N-methyl-4-(1-phenylpropan-2-ylamino)benzamide
CID 82991950
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 103726002
2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281231
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 103716304
3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281112
3-amino-4-(1-cyclohexylethylamino)-N-methylbenzamide
CID 82989134
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide?
The IUPAC name of 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide (CID 106281246) is 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide.
What is the SMILES notation for 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide?
The canonical SMILES for 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide is CNC(=O)c1ccc(NC(C)c2ncn[nH]2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide?
The InChIKey is WWHDJCOVZSIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-7(11-15-6-16-18-11)17-10-4-3-8(5-9(10)13)12(19)14-2/h3-7,17H,13H2,1-2H3,(H,14,19)(H,15,16,18).
What are the key properties of 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide?
3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide has a molecular weight of 260.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzamide is sourced from PubChem (CID 106281246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).