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

C12H16N4O3 — CID 63332859

IUPACmethyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1nncn1C
InChIInChI=1S/C12H16N4O3/c1-16-8-14-15-10(16)3-5-13-7-9-4-6-19-11(9)12(17)18-2/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyLFQLQHCTVLBNDA-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.53
Rot. Bonds6

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

methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate (PubChem CID 63332859) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
PubChem CID63332859
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Namemethyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1nncn1C
InChIInChI=1S/C12H16N4O3/c1-16-8-14-15-10(16)3-5-13-7-9-4-6-19-11(9)12(17)18-2/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyLFQLQHCTVLBNDA-UHFFFAOYSA-N
XLogP0.53
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
CID 103920442
methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
CID 80682811
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730834
methyl 3-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylate
CID 114699136
methyl 3-[(3-piperidin-1-ylpropylamino)methyl]furan-2-carboxylate
CID 43425553
N-[(2-ethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202283
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate (CID 63332859) is methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCc1nncn1C.
What is the InChIKey of methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate?
The InChIKey is LFQLQHCTVLBNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-16-8-14-15-10(16)3-5-13-7-9-4-6-19-11(9)12(17)18-2/h4,6,8,13H,3,5,7H2,1-2H3.
What are the key properties of methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate?
methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 63332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).