5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole

C16H12N6S2 — CID 2748790

IUPAC5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2nc(SSc3n[nH]c(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H12N6S2/c1-3-7-11(8-4-1)13-17-15(21-19-13)23-24-16-18-14(20-22-16)12-9-5-2-6-10-12/h1-10H,(H,17,19,21)(H,18,20,22)
InChIKeyGOXBXVJYZLZQBV-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.06
Rot. Bonds5

About 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole

5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole (PubChem CID 2748790) has the molecular formula C16H12N6S2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
PubChem CID2748790
Molecular FormulaC16H12N6S2
Molecular Weight352.45 g/mol
Exact Mass352.06
IUPAC Name5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2nc(SSc3n[nH]c(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H12N6S2/c1-3-7-11(8-4-1)13-17-15(21-19-13)23-24-16-18-14(20-22-16)12-9-5-2-6-10-12/h1-10H,(H,17,19,21)(H,18,20,22)
InChIKeyGOXBXVJYZLZQBV-UHFFFAOYSA-N
XLogP4.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole (CID 2748790) is 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole is c1ccc(-c2nc(SSc3n[nH]c(-c4ccccc4)n3)n[nH]2)cc1.
What is the InChIKey of 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole?
The InChIKey is GOXBXVJYZLZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S2/c1-3-7-11(8-4-1)13-17-15(21-19-13)23-24-16-18-14(20-22-16)12-9-5-2-6-10-12/h1-10H,(H,17,19,21)(H,18,20,22).
What are the key properties of 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole?
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole has a molecular weight of 352.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2748790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).