5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid

C13H13N3O2S — CID 43325203

IUPAC5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C13H13N3O2S/c1-19-10-5-3-2-4-9(10)16-12(8-6-7-8)11(13(17)18)14-15-16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyPXZNPKLGELMZRS-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.56
Rot. Bonds4

About 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid (PubChem CID 43325203) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
PubChem CID43325203
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C13H13N3O2S/c1-19-10-5-3-2-4-9(10)16-12(8-6-7-8)11(13(17)18)14-15-16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyPXZNPKLGELMZRS-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid (CID 43325203) is 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid is CSc1ccccc1-n1nnc(C(=O)O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The InChIKey is PXZNPKLGELMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-19-10-5-3-2-4-9(10)16-12(8-6-7-8)11(13(17)18)14-15-16/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).