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

C11H13N3O3 — CID 61320180

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1nc(C)n(Cc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C11H13N3O3/c1-6-4-9(17-10(6)11(15)16)5-14-8(3)12-7(2)13-14/h4H,5H2,1-3H3,(H,15,16)
InChIKeyRNOZGWYZYKBMFS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.54
Rot. Bonds3

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

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 61320180) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID61320180
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1nc(C)n(Cc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C11H13N3O3/c1-6-4-9(17-10(6)11(15)16)5-14-8(3)12-7(2)13-14/h4H,5H2,1-3H3,(H,15,16)
InChIKeyRNOZGWYZYKBMFS-UHFFFAOYSA-N
XLogP1.54
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid (CID 61320180) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid is Cc1nc(C)n(Cc2cc(C)c(C(=O)O)o2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is RNOZGWYZYKBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-4-9(17-10(6)11(15)16)5-14-8(3)12-7(2)13-14/h4H,5H2,1-3H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 61320180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).