5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

C9H9N3O2S — CID 80730795

IUPAC5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cncn1
InChIInChI=1S/C9H9N3O2S/c1-6-7(2-8(15-6)9(13)14)3-12-5-10-4-11-12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyDXTJFRCFPRQRJA-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.39
Rot. Bonds3

About 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid

5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (PubChem CID 80730795) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
PubChem CID80730795
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cncn1
InChIInChI=1S/C9H9N3O2S/c1-6-7(2-8(15-6)9(13)14)3-12-5-10-4-11-12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyDXTJFRCFPRQRJA-UHFFFAOYSA-N
XLogP1.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid (CID 80730795) is 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1cncn1.
What is the InChIKey of 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
The InChIKey is DXTJFRCFPRQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6-7(2-8(15-6)9(13)14)3-12-5-10-4-11-12/h2,4-5H,3H2,1H3,(H,13,14).
What are the key properties of 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid?
5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 80730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).