ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate

C7H12N4O2 — CID 165466420

IUPACethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CNC
InChIInChI=1S/C7H12N4O2/c1-3-13-7(12)6-5(4-8-2)9-11-10-6/h8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyFQMNVWSGRZMQIS-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.30
Rot. Bonds4

About ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate

ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate (PubChem CID 165466420) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
PubChem CID165466420
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CNC
InChIInChI=1S/C7H12N4O2/c1-3-13-7(12)6-5(4-8-2)9-11-10-6/h8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyFQMNVWSGRZMQIS-UHFFFAOYSA-N
XLogP-0.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate (CID 165466420) is ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1CNC.
What is the InChIKey of ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The InChIKey is FQMNVWSGRZMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-13-7(12)6-5(4-8-2)9-11-10-6/h8H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate has a molecular weight of 184.20 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165466420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).