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

C8H6FN3S2 — CID 66561830

IUPAC5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole
SMILESFc1ccccc1SSc1ncn[nH]1
InChIInChI=1S/C8H6FN3S2/c9-6-3-1-2-4-7(6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKeyUJKHMTRTRBERGN-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.74
Rot. Bonds3

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

5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole (PubChem CID 66561830) has the molecular formula C8H6FN3S2 and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole
PubChem CID66561830
Molecular FormulaC8H6FN3S2
Molecular Weight227.29 g/mol
Exact Mass227.00
IUPAC Name5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole
SMILESFc1ccccc1SSc1ncn[nH]1
InChIInChI=1S/C8H6FN3S2/c9-6-3-1-2-4-7(6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKeyUJKHMTRTRBERGN-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483
5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
CID 170702799
5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
1-(2-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 71819884
2-(2-fluorophenyl)sulfanylpyrimidine
CID 91491747
N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 43286196
1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
CID 107524497
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
ethane;1-fluoro-2-methylsulfanylbenzene
CID 143031250
4-(1H-1,2,4-triazol-5-ylsulfanyl)quinazoline
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2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole (CID 66561830) is 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole is Fc1ccccc1SSc1ncn[nH]1.
What is the InChIKey of 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole?
The InChIKey is UJKHMTRTRBERGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3S2/c9-6-3-1-2-4-7(6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12).
What are the key properties of 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole?
5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole has a molecular weight of 227.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66561830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).