5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid

C11H14N4O3 — CID 113432461

IUPAC5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1nncn1C
InChIInChI=1S/C11H14N4O3/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(5-18-9)11(16)17/h3,5-7,12H,4H2,1-2H3,(H,16,17)
InChIKeyPCXFPNCLWBSDCN-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.96
Rot. Bonds5

About 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid

5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 113432461) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
PubChem CID113432461
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1nncn1C
InChIInChI=1S/C11H14N4O3/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(5-18-9)11(16)17/h3,5-7,12H,4H2,1-2H3,(H,16,17)
InChIKeyPCXFPNCLWBSDCN-UHFFFAOYSA-N
XLogP0.96
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248690
2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103248668
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104827778
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103248664
N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 107445034
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608254
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608992
5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid (CID 113432461) is 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid is CC(NCc1cc(C(=O)O)co1)c1nncn1C.
What is the InChIKey of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is PCXFPNCLWBSDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(5-18-9)11(16)17/h3,5-7,12H,4H2,1-2H3,(H,16,17).
What are the key properties of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid?
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).