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

C12H15N5O — CID 54904691

IUPAC3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nncn2C)cc1N
InChIInChI=1S/C12H15N5O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6,13H2,1-2H3,(H,14,18)
InChIKeyTZQLFCDQYKDUIO-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.64
Rot. Bonds3

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

3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 54904691) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID54904691
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nncn2C)cc1N
InChIInChI=1S/C12H15N5O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6,13H2,1-2H3,(H,14,18)
InChIKeyTZQLFCDQYKDUIO-UHFFFAOYSA-N
XLogP0.64
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
CID 61003098
2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63110019
4-hydroxy-3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103956948
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 54904691) is 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2nncn2C)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is TZQLFCDQYKDUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6,13H2,1-2H3,(H,14,18).
What are the key properties of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 245.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 54904691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).