5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

C16H11F2N3O3S — CID 139449388

IUPAC5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C16H11F2N3O3S/c17-16(18)24-11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14-13(15(22)23)19-21-20-14/h1-8,16H,(H,22,23)(H,19,20,21)
InChIKeyJDBXSSIXNJGSOD-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.92
Rot. Bonds6

About 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 139449388) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID139449388
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C16H11F2N3O3S/c17-16(18)24-11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14-13(15(22)23)19-21-20-14/h1-8,16H,(H,22,23)(H,19,20,21)
InChIKeyJDBXSSIXNJGSOD-UHFFFAOYSA-N
XLogP3.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 139449388) is 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is JDBXSSIXNJGSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-16(18)24-11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14-13(15(22)23)19-21-20-14/h1-8,16H,(H,22,23)(H,19,20,21).
What are the key properties of 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).