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

C11H14N4O3 — CID 103248628

IUPAC2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2nncn2C)cc1C(=O)O
InChIInChI=1S/C11H14N4O3/c1-7-9(11(16)17)3-8(18-7)4-12-5-10-14-13-6-15(10)2/h3,6,12H,4-5H2,1-2H3,(H,16,17)
InChIKeyXWSOKWUEJLZMMT-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.70
Rot. Bonds5

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

2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103248628) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103248628
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2nncn2C)cc1C(=O)O
InChIInChI=1S/C11H14N4O3/c1-7-9(11(16)17)3-8(18-7)4-12-5-10-14-13-6-15(10)2/h3,6,12H,4-5H2,1-2H3,(H,16,17)
InChIKeyXWSOKWUEJLZMMT-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251738
2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248625
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
CID 61023801
6-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244751
2-methyl-5-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226411
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 166260142
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid (CID 103248628) is 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid is Cc1oc(CNCc2nncn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is XWSOKWUEJLZMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7-9(11(16)17)3-8(18-7)4-12-5-10-14-13-6-15(10)2/h3,6,12H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103248628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).