4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole

C9H4F5N3S — CID 11837139

IUPAC4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole
SMILESFc1c(F)c(F)c(CSc2cn[nH]n2)c(F)c1F
InChIInChI=1S/C9H4F5N3S/c10-5-3(2-18-4-1-15-17-16-4)6(11)8(13)9(14)7(5)12/h1H,2H2,(H,15,16,17)
InChIKeyAHEFVRHBKFPIDN-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.79
Rot. Bonds3

About 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole

4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole (PubChem CID 11837139) has the molecular formula C9H4F5N3S and a molecular weight of 281.21 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole
PubChem CID11837139
Molecular FormulaC9H4F5N3S
Molecular Weight281.21 g/mol
Exact Mass281.00
IUPAC Name4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole
SMILESFc1c(F)c(F)c(CSc2cn[nH]n2)c(F)c1F
InChIInChI=1S/C9H4F5N3S/c10-5-3(2-18-4-1-15-17-16-4)6(11)8(13)9(14)7(5)12/h1H,2H2,(H,15,16,17)
InChIKeyAHEFVRHBKFPIDN-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole (CID 11837139) is 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole is Fc1c(F)c(F)c(CSc2cn[nH]n2)c(F)c1F.
What is the InChIKey of 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole?
The InChIKey is AHEFVRHBKFPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3S/c10-5-3(2-18-4-1-15-17-16-4)6(11)8(13)9(14)7(5)12/h1H,2H2,(H,15,16,17).
What are the key properties of 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole?
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole has a molecular weight of 281.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-triazole is sourced from PubChem (CID 11837139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).