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

C11H8F3N3O3S — CID 139449384

IUPAC5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)20-7-3-1-6(2-4-7)5-21-9-8(10(18)19)15-17-16-9/h1-4H,5H2,(H,18,19)(H,15,16,17)
InChIKeyYPLRHYDWCNKJIP-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.69
Rot. Bonds5

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

5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449384) has the molecular formula C11H8F3N3O3S and a molecular weight of 319.26 g/mol. Its IUPAC name is 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449384
Molecular FormulaC11H8F3N3O3S
Molecular Weight319.26 g/mol
Exact Mass319.02
IUPAC Name5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)20-7-3-1-6(2-4-7)5-21-9-8(10(18)19)15-17-16-9/h1-4H,5H2,(H,18,19)(H,15,16,17)
InChIKeyYPLRHYDWCNKJIP-UHFFFAOYSA-N
XLogP2.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449384) is 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is YPLRHYDWCNKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3S/c12-11(13,14)20-7-3-1-6(2-4-7)5-21-9-8(10(18)19)15-17-16-9/h1-4H,5H2,(H,18,19)(H,15,16,17).
What are the key properties of 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 319.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).