ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate

C8H14N4O2 — CID 150002034

IUPACethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CN(C)C
InChIInChI=1S/C8H14N4O2/c1-4-14-8(13)7-6(5-12(2)3)9-11-10-7/h4-5H2,1-3H3,(H,9,10,11)
InChIKeyDBMONTUGDVQZHI-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.04
Rot. Bonds4

About ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate

ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate (PubChem CID 150002034) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate
PubChem CID150002034
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CN(C)C
InChIInChI=1S/C8H14N4O2/c1-4-14-8(13)7-6(5-12(2)3)9-11-10-7/h4-5H2,1-3H3,(H,9,10,11)
InChIKeyDBMONTUGDVQZHI-UHFFFAOYSA-N
XLogP0.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate (CID 150002034) is ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1CN(C)C.
What is the InChIKey of ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate?
The InChIKey is DBMONTUGDVQZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-14-8(13)7-6(5-12(2)3)9-11-10-7/h4-5H2,1-3H3,(H,9,10,11).
What are the key properties of ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate?
ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate has a molecular weight of 198.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(dimethylamino)methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 150002034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).