5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

C17H15N3O3S — CID 139449148

IUPAC5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16-15(17(21)22)18-20-19-16/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyXQRWJDPHCIOFHZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.47
Rot. Bonds6

About 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449148) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449148
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16-15(17(21)22)18-20-19-16/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyXQRWJDPHCIOFHZ-UHFFFAOYSA-N
XLogP3.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449148) is 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is COc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is XQRWJDPHCIOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16-15(17(21)22)18-20-19-16/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).