methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate

C6H10N4O2 — CID 105434405

IUPACmethyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C(C)N)n1
InChIInChI=1S/C6H10N4O2/c1-3(7)4-8-5(10-9-4)6(11)12-2/h3H,7H2,1-2H3,(H,8,9,10)
InChIKeyTUPGQMGZWXYDSG-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.39
Rot. Bonds2

About methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate

methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 105434405) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID105434405
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Namemethyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C(C)N)n1
InChIInChI=1S/C6H10N4O2/c1-3(7)4-8-5(10-9-4)6(11)12-2/h3H,7H2,1-2H3,(H,8,9,10)
InChIKeyTUPGQMGZWXYDSG-UHFFFAOYSA-N
XLogP-0.39
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate (CID 105434405) is methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate is COC(=O)c1n[nH]c(C(C)N)n1.
What is the InChIKey of methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is TUPGQMGZWXYDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-3(7)4-8-5(10-9-4)6(11)12-2/h3H,7H2,1-2H3,(H,8,9,10).
What are the key properties of methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 105434405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).