5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

C10H5F6N3S — CID 139682373

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(Sc2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8-17-4-18-19-8/h1-4H,(H,17,18,19)
InChIKeyXHTMRNHFSODOTN-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.99
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 139682373) has the molecular formula C10H5F6N3S and a molecular weight of 313.23 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID139682373
Molecular FormulaC10H5F6N3S
Molecular Weight313.23 g/mol
Exact Mass313.01
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(Sc2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8-17-4-18-19-8/h1-4H,(H,17,18,19)
InChIKeyXHTMRNHFSODOTN-UHFFFAOYSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 139682373) is 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is FC(F)(F)c1cc(Sc2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is XHTMRNHFSODOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8-17-4-18-19-8/h1-4H,(H,17,18,19).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 313.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 139682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).