methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate

C12H16N4O3 — CID 103920442

IUPACmethyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
SMILESCCn1cnnc1CNCc1ccoc1C(=O)OC
InChIInChI=1S/C12H16N4O3/c1-3-16-8-14-15-10(16)7-13-6-9-4-5-19-11(9)12(17)18-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZUTHKCMFFHCSOX-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.97
Rot. Bonds6

About methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate

methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate (PubChem CID 103920442) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
PubChem CID103920442
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
SMILESCCn1cnnc1CNCc1ccoc1C(=O)OC
InChIInChI=1S/C12H16N4O3/c1-3-16-8-14-15-10(16)7-13-6-9-4-5-19-11(9)12(17)18-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZUTHKCMFFHCSOX-UHFFFAOYSA-N
XLogP0.97
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate (CID 103920442) is methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate is CCn1cnnc1CNCc1ccoc1C(=O)OC.
What is the InChIKey of methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate?
The InChIKey is ZUTHKCMFFHCSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-16-8-14-15-10(16)7-13-6-9-4-5-19-11(9)12(17)18-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate?
methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 103920442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).