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

C16H16N6O2S2 — CID 139081051

IUPAC5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
SMILESO.O.c1ccc(-c2nc(SSc3n[nH]c(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H12N6S2.2H2O/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);2*1H2
InChIKeyXOXUBZWQQYKQJN-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.41
Rot. Bonds5

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

5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate (PubChem CID 139081051) has the molecular formula C16H16N6O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Name5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
PubChem CID139081051
Molecular FormulaC16H16N6O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
SMILESO.O.c1ccc(-c2nc(SSc3n[nH]c(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H12N6S2.2H2O/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);2*1H2
InChIKeyXOXUBZWQQYKQJN-UHFFFAOYSA-N
XLogP2.41
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.41
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;dihydrate?
The IUPAC name of 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate (CID 139081051) is 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate.
What is the SMILES notation for 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate?
The canonical SMILES for 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate is O.O.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;dihydrate?
The InChIKey is XOXUBZWQQYKQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S2.2H2O/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);2*1H2.
What are the key properties of 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate?
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate has a molecular weight of 388.48 g/mol, XLogP of 2.41, 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;dihydrate is sourced from PubChem (CID 139081051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).