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

C18H16N6O2S2 — CID 164625175

IUPAC5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(SSc2n[nH]c(-c3ccccc3OC)n2)n[nH]1
InChIInChI=1S/C18H16N6O2S2/c1-25-13-9-5-3-7-11(13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-8-4-6-10-14(12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyOQZCWQHJQITDPJ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.07
Rot. Bonds7

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

5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (PubChem CID 164625175) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
PubChem CID164625175
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(SSc2n[nH]c(-c3ccccc3OC)n2)n[nH]1
InChIInChI=1S/C18H16N6O2S2/c1-25-13-9-5-3-7-11(13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-8-4-6-10-14(12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyOQZCWQHJQITDPJ-UHFFFAOYSA-N
XLogP4.07
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (CID 164625175) is 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is COc1ccccc1-c1nc(SSc2n[nH]c(-c3ccccc3OC)n2)n[nH]1.
What is the InChIKey of 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The InChIKey is OQZCWQHJQITDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-25-13-9-5-3-7-11(13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-8-4-6-10-14(12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole has a molecular weight of 412.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 164625175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).