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

C9H9N3S2 — CID 66561754

IUPAC5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(SSc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)
InChIKeyXBVZPIIVGBCOSK-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.91
Rot. Bonds3

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

5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole (PubChem CID 66561754) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole
PubChem CID66561754
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(SSc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)
InChIKeyXBVZPIIVGBCOSK-UHFFFAOYSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.91
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 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole (CID 66561754) is 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole is Cc1ccc(SSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole?
The InChIKey is XBVZPIIVGBCOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12).
What are the key properties of 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole?
5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole has a molecular weight of 223.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).