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

C11H14N6O — CID 112578762

IUPAC3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1cnnc1CNc1c(N)cccc1C(N)=O
InChIInChI=1S/C11H14N6O/c1-17-6-15-16-9(17)5-14-10-7(11(13)18)3-2-4-8(10)12/h2-4,6,14H,5,12H2,1H3,(H2,13,18)
InChIKeyXOAULULSWUODTD-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.11
Rot. Bonds4

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

3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 112578762) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound Name3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID112578762
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1cnnc1CNc1c(N)cccc1C(N)=O
InChIInChI=1S/C11H14N6O/c1-17-6-15-16-9(17)5-14-10-7(11(13)18)3-2-4-8(10)12/h2-4,6,14H,5,12H2,1H3,(H2,13,18)
InChIKeyXOAULULSWUODTD-UHFFFAOYSA-N
XLogP0.11
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.11
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

methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
2-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 63063434
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
2-amino-6-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 61140554
3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 114144102
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
3-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 112578680
2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
6-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244751

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 112578762) is 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1cnnc1CNc1c(N)cccc1C(N)=O.
What is the InChIKey of 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is XOAULULSWUODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-17-6-15-16-9(17)5-14-10-7(11(13)18)3-2-4-8(10)12/h2-4,6,14H,5,12H2,1H3,(H2,13,18).
What are the key properties of 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide?
3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 246.27 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 112578762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).