3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole

C9H8FN3S2 — CID 66561923

IUPAC3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2F)n[nH]1
InChIInChI=1S/C9H8FN3S2/c1-6-11-9(13-12-6)15-14-8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,13)
InChIKeyVQKLRTBBNAOBTD-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.05
Rot. Bonds3

About 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 66561923) has the molecular formula C9H8FN3S2 and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID66561923
Molecular FormulaC9H8FN3S2
Molecular Weight241.32 g/mol
Exact Mass241.01
IUPAC Name3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2F)n[nH]1
InChIInChI=1S/C9H8FN3S2/c1-6-11-9(13-12-6)15-14-8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,13)
InChIKeyVQKLRTBBNAOBTD-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole (CID 66561923) is 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SSc2ccccc2F)n[nH]1.
What is the InChIKey of 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is VQKLRTBBNAOBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S2/c1-6-11-9(13-12-6)15-14-8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 241.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)disulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 66561923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).