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

C17H15N3O2S2 — CID 139449141

IUPAC5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCSc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O2S2/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)
InChIKeyIQZPWDILMANTMZ-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.18
Rot. Bonds6

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

5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449141) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449141
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCSc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O2S2/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)
InChIKeyIQZPWDILMANTMZ-UHFFFAOYSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449141) is 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is CSc1ccc(-c2ccc(CSc3n[nH]nc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is IQZPWDILMANTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/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-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).