2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide

C13H17N5O — CID 106301555

IUPAC2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
SMILESCCn1cnnc1CNC(=O)c1c(C)cccc1N
InChIInChI=1S/C13H17N5O/c1-3-18-8-16-17-11(18)7-15-13(19)12-9(2)5-4-6-10(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,19)
InChIKeyDBWHAXJZKGRBJD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.12
Rot. Bonds4

About 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide

2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide (PubChem CID 106301555) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
PubChem CID106301555
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
SMILESCCn1cnnc1CNC(=O)c1c(C)cccc1N
InChIInChI=1S/C13H17N5O/c1-3-18-8-16-17-11(18)7-15-13(19)12-9(2)5-4-6-10(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,19)
InChIKeyDBWHAXJZKGRBJD-UHFFFAOYSA-N
XLogP1.12
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.12
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

2-amino-6-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 61140554
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114170961
3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
CID 120612519
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methoxybenzamide
CID 106301571
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 106304155
5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301570
2-amino-6-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 16782894
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide?
The IUPAC name of 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide (CID 106301555) is 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide.
What is the SMILES notation for 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide?
The canonical SMILES for 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide is CCn1cnnc1CNC(=O)c1c(C)cccc1N.
What is the InChIKey of 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide?
The InChIKey is DBWHAXJZKGRBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-18-8-16-17-11(18)7-15-13(19)12-9(2)5-4-6-10(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,19).
What are the key properties of 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide?
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide has a molecular weight of 259.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide is sourced from PubChem (CID 106301555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).