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

C18H16N6O2S2 — CID 164620923

IUPAC5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCOc1cccc(-c2nc(SSc3n[nH]c(-c4cccc(OC)c4)n3)n[nH]2)c1
InChIInChI=1S/C18H16N6O2S2/c1-25-13-7-3-5-11(9-13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-6-4-8-14(10-12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyHGQNMSOZDGNPKX-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.07
Rot. Bonds7

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

5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (PubChem CID 164620923) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
PubChem CID164620923
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCOc1cccc(-c2nc(SSc3n[nH]c(-c4cccc(OC)c4)n3)n[nH]2)c1
InChIInChI=1S/C18H16N6O2S2/c1-25-13-7-3-5-11(9-13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-6-4-8-14(10-12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyHGQNMSOZDGNPKX-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-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (CID 164620923) is 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is COc1cccc(-c2nc(SSc3n[nH]c(-c4cccc(OC)c4)n3)n[nH]2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The InChIKey is HGQNMSOZDGNPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-25-13-7-3-5-11(9-13)15-19-17(23-21-15)27-28-18-20-16(22-24-18)12-6-4-8-14(10-12)26-2/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
5-(3-methoxyphenyl)-3-[[5-(3-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-(3-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 164620923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).