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

C6H11ClN4O2 — CID 75481698

IUPACethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c(CN)n1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-2-12-6(11)5-8-4(3-7)9-10-5;/h2-3,7H2,1H3,(H,8,9,10);1H
InChIKeyCJTDJMMJYFZMCR-UHFFFAOYSA-N
MW206.63 g/mol
LogP-0.14
Rot. Bonds3

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

ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride (PubChem CID 75481698) has the molecular formula C6H11ClN4O2 and a molecular weight of 206.63 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride
PubChem CID75481698
Molecular FormulaC6H11ClN4O2
Molecular Weight206.63 g/mol
Exact Mass206.06
IUPAC Nameethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c(CN)n1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-2-12-6(11)5-8-4(3-7)9-10-5;/h2-3,7H2,1H3,(H,8,9,10);1H
InChIKeyCJTDJMMJYFZMCR-UHFFFAOYSA-N
XLogP-0.14
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 5-0.14
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;hydrochloride?
The IUPAC name of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride (CID 75481698) is ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride is CCOC(=O)c1n[nH]c(CN)n1.Cl.
What is the InChIKey of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The InChIKey is CJTDJMMJYFZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.ClH/c1-2-12-6(11)5-8-4(3-7)9-10-5;/h2-3,7H2,1H3,(H,8,9,10);1H.
What are the key properties of ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate;hydrochloride has a molecular weight of 206.63 g/mol, XLogP of -0.14, 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;hydrochloride is sourced from PubChem (CID 75481698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).