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

C18H16N6S2 — CID 13391951

IUPAC5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(C)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C18H16N6S2/c1-11-3-7-13(8-4-11)15-19-17(23-21-15)25-26-18-20-16(22-24-18)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyWSMJJTHARJZYBU-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.67
Rot. Bonds5

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

5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (PubChem CID 13391951) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
PubChem CID13391951
Molecular FormulaC18H16N6S2
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Name5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(C)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C18H16N6S2/c1-11-3-7-13(8-4-11)15-19-17(23-21-15)25-26-18-20-16(22-24-18)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyWSMJJTHARJZYBU-UHFFFAOYSA-N
XLogP4.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.67
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-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (CID 13391951) is 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is Cc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(C)cc4)n3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The InChIKey is WSMJJTHARJZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-11-3-7-13(8-4-11)15-19-17(23-21-15)25-26-18-20-16(22-24-18)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole has a molecular weight of 380.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 13391951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).