ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate

C6H10N4O2 — CID 104605787

IUPACethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(N)n(C)n1
InChIInChI=1S/C6H10N4O2/c1-3-12-5(11)4-8-6(7)10(2)9-4/h3H2,1-2H3,(H2,7,8,9)
InChIKeyBLMNFEFKEQREEJ-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.43
Rot. Bonds2

About ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 104605787) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID104605787
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Nameethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(N)n(C)n1
InChIInChI=1S/C6H10N4O2/c1-3-12-5(11)4-8-6(7)10(2)9-4/h3H2,1-2H3,(H2,7,8,9)
InChIKeyBLMNFEFKEQREEJ-UHFFFAOYSA-N
XLogP-0.43
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate (CID 104605787) is ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(N)n(C)n1.
What is the InChIKey of ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is BLMNFEFKEQREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-3-12-5(11)4-8-6(7)10(2)9-4/h3H2,1-2H3,(H2,7,8,9).
What are the key properties of ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104605787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).