4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide

C13H18N6O — CID 106302003

IUPAC4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
SMILESCCn1cnnc1CNc1cc(N)ccc1C(=O)NC
InChIInChI=1S/C13H18N6O/c1-3-19-8-17-18-12(19)7-16-11-6-9(14)4-5-10(11)13(20)15-2/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,20)
InChIKeyQLXDHESLKIZSQK-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.85
Rot. Bonds5

About 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide

4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide (PubChem CID 106302003) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
PubChem CID106302003
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
SMILESCCn1cnnc1CNc1cc(N)ccc1C(=O)NC
InChIInChI=1S/C13H18N6O/c1-3-19-8-17-18-12(19)7-16-11-6-9(14)4-5-10(11)13(20)15-2/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,20)
InChIKeyQLXDHESLKIZSQK-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
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

5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301570
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(propylamino)benzamide
CID 106303592
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide?
The IUPAC name of 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide (CID 106302003) is 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide.
What is the SMILES notation for 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide?
The canonical SMILES for 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide is CCn1cnnc1CNc1cc(N)ccc1C(=O)NC.
What is the InChIKey of 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide?
The InChIKey is QLXDHESLKIZSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-3-19-8-17-18-12(19)7-16-11-6-9(14)4-5-10(11)13(20)15-2/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,20).
What are the key properties of 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide?
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide has a molecular weight of 274.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide is sourced from PubChem (CID 106302003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).