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

C10H12N4O3 — CID 103248625

IUPAC2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCn1cnnc1CNCc1occc1C(=O)O
InChIInChI=1S/C10H12N4O3/c1-14-6-12-13-9(14)5-11-4-8-7(10(15)16)2-3-17-8/h2-3,6,11H,4-5H2,1H3,(H,15,16)
InChIKeyBYOKBGRHXLRGMK-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.40
Rot. Bonds5

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

2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103248625) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103248625
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCn1cnnc1CNCc1occc1C(=O)O
InChIInChI=1S/C10H12N4O3/c1-14-6-12-13-9(14)5-11-4-8-7(10(15)16)2-3-17-8/h2-3,6,11H,4-5H2,1H3,(H,15,16)
InChIKeyBYOKBGRHXLRGMK-UHFFFAOYSA-N
XLogP0.40
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(3-methylfuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 115652100
2-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251735
2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103248668
2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248628
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
CID 63332859
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid (CID 103248625) is 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid is Cn1cnnc1CNCc1occc1C(=O)O.
What is the InChIKey of 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is BYOKBGRHXLRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-14-6-12-13-9(14)5-11-4-8-7(10(15)16)2-3-17-8/h2-3,6,11H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid?
2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103248625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).