ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate

C7H12N4O2 — CID 146155007

IUPACethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CN)nn1C
InChIInChI=1S/C7H12N4O2/c1-3-13-7(12)6-9-5(4-8)10-11(6)2/h3-4,8H2,1-2H3
InChIKeyWMJZTKANNHRINJ-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.55
Rot. Bonds3

About ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 146155007) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID146155007
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CN)nn1C
InChIInChI=1S/C7H12N4O2/c1-3-13-7(12)6-9-5(4-8)10-11(6)2/h3-4,8H2,1-2H3
InChIKeyWMJZTKANNHRINJ-UHFFFAOYSA-N
XLogP-0.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
methyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 16754334
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
ethyl 5-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382170
ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate hydrochloride
CID 75481698
ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 146155006
ethyl 3-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 155820989
methyl1-(2-aminoethyl)-1H-1,2,4-triazole-5-carboxylatehydrochloride
CID 155973052
ethyl 3-[(1S)-1-aminopropyl]-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155978187

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate (CID 146155007) is ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CN)nn1C.
What is the InChIKey of ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is WMJZTKANNHRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-13-7(12)6-9-5(4-8)10-11(6)2/h3-4,8H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 184.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 146155007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).