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

C6H10N4O2 — CID 10727000

IUPACethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CN)n1
InChIInChI=1S/C6H10N4O2/c1-2-12-6(11)5-8-4(3-7)9-10-5/h2-3,7H2,1H3,(H,8,9,10)
InChIKeyZUGWQLAGBVBTIH-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.56
Rot. Bonds3

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

ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 10727000) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID10727000
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Nameethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CN)n1
InChIInChI=1S/C6H10N4O2/c1-2-12-6(11)5-8-4(3-7)9-10-5/h2-3,7H2,1H3,(H,8,9,10)
InChIKeyZUGWQLAGBVBTIH-UHFFFAOYSA-N
XLogP-0.56
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate (CID 10727000) is ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CN)n1.
What is the InChIKey of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is ZUGWQLAGBVBTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-12-6(11)5-8-4(3-7)9-10-5/h2-3,7H2,1H3,(H,8,9,10).
What are the key properties of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 10727000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).