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

C8H14N4O2 — CID 83232671

IUPACethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1N(C)C
InChIInChI=1S/C8H14N4O2/c1-5-14-8(13)7-10-9-6(2)12(7)11(3)4/h5H2,1-4H3
InChIKeyPNOLILKWDBCOLE-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.04
Rot. Bonds3

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

ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83232671) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83232671
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1N(C)C
InChIInChI=1S/C8H14N4O2/c1-5-14-8(13)7-10-9-6(2)12(7)11(3)4/h5H2,1-4H3
InChIKeyPNOLILKWDBCOLE-UHFFFAOYSA-N
XLogP-0.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83232671) is ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1N(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is PNOLILKWDBCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5-14-8(13)7-10-9-6(2)12(7)11(3)4/h5H2,1-4H3.
What are the key properties of ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 198.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).