1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid

C9H9N3O3 — CID 62059937

IUPAC1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C9H9N3O3/c1-6-2-3-7(15-6)4-12-5-8(9(13)14)10-11-12/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyDIDGLRGLMFYYDW-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.93
Rot. Bonds3

About 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid

1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059937) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059937
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C9H9N3O3/c1-6-2-3-7(15-6)4-12-5-8(9(13)14)10-11-12/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyDIDGLRGLMFYYDW-UHFFFAOYSA-N
XLogP0.93
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid (CID 62059937) is 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)nn2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is DIDGLRGLMFYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-6-2-3-7(15-6)4-12-5-8(9(13)14)10-11-12/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid?
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).