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

C7H12N4O2 — CID 112597615

IUPACethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(NC)n1C
InChIInChI=1S/C7H12N4O2/c1-4-13-6(12)5-9-10-7(8-2)11(5)3/h4H2,1-3H3,(H,8,10)
InChIKeyZGUWHDUWOVSHBT-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.03
Rot. Bonds3

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

ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate (PubChem CID 112597615) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate
PubChem CID112597615
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(NC)n1C
InChIInChI=1S/C7H12N4O2/c1-4-13-6(12)5-9-10-7(8-2)11(5)3/h4H2,1-3H3,(H,8,10)
InChIKeyZGUWHDUWOVSHBT-UHFFFAOYSA-N
XLogP0.03
TPSA69.04 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 ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate (CID 112597615) is ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(NC)n1C.
What is the InChIKey of ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate?
The InChIKey is ZGUWHDUWOVSHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-4-13-6(12)5-9-10-7(8-2)11(5)3/h4H2,1-3H3,(H,8,10).
What are the key properties of ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate?
ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate has a molecular weight of 184.20 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 112597615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).