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

C16H10Cl2N6S2 — CID 13074629

IUPAC5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(Cl)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H10Cl2N6S2/c17-11-5-1-9(2-6-11)13-19-15(23-21-13)25-26-16-20-14(22-24-16)10-3-7-12(18)8-4-10/h1-8H,(H,19,21,23)(H,20,22,24)
InChIKeyXECPKDVLOKQQQZ-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.36
Rot. Bonds5

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

5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (PubChem CID 13074629) has the molecular formula C16H10Cl2N6S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
PubChem CID13074629
Molecular FormulaC16H10Cl2N6S2
Molecular Weight421.34 g/mol
Exact Mass419.98
IUPAC Name5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(Cl)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C16H10Cl2N6S2/c17-11-5-1-9(2-6-11)13-19-15(23-21-13)25-26-16-20-14(22-24-16)10-3-7-12(18)8-4-10/h1-8H,(H,19,21,23)(H,20,22,24)
InChIKeyXECPKDVLOKQQQZ-UHFFFAOYSA-N
XLogP5.36
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.36
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-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (CID 13074629) is 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is Clc1ccc(-c2nc(SSc3n[nH]c(-c4ccc(Cl)cc4)n3)n[nH]2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The InChIKey is XECPKDVLOKQQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N6S2/c17-11-5-1-9(2-6-11)13-19-15(23-21-13)25-26-16-20-14(22-24-16)10-3-7-12(18)8-4-10/h1-8H,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole has a molecular weight of 421.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 13074629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).