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

C12H16N6O — CID 63356921

IUPAC4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCn1cnnc1CCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H16N6O/c1-18-7-16-17-11(18)4-5-15-10-6-8(12(14)19)2-3-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19)
InChIKeyGOYOTPXWGRFEJB-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.15
Rot. Bonds5

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

4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (PubChem CID 63356921) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.

Molecular Properties

Compound Name4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
PubChem CID63356921
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCn1cnnc1CCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H16N6O/c1-18-7-16-17-11(18)4-5-15-10-6-8(12(14)19)2-3-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19)
InChIKeyGOYOTPXWGRFEJB-UHFFFAOYSA-N
XLogP0.15
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.15
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

3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 82989349
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63330742
3-(2-acetamidoethylamino)-4-aminobenzamide
CID 63356051
4-amino-3-(2-pyrazol-1-ylethylamino)benzamide
CID 63356229
4-amino-3-(2-pyridin-2-ylethylamino)benzamide
CID 55190342
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 102664407
2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
CID 63332779
4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592710
4-amino-3-(6-hydroxyhexylamino)benzamide
CID 107843999
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The IUPAC name of 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (CID 63356921) is 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.
What is the SMILES notation for 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The canonical SMILES for 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is Cn1cnnc1CCNc1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The InChIKey is GOYOTPXWGRFEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-18-7-16-17-11(18)4-5-15-10-6-8(12(14)19)2-3-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19).
What are the key properties of 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide has a molecular weight of 260.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is sourced from PubChem (CID 63356921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).