1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole

C24H32N6S2 — CID 11496446

IUPAC1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
SMILESc1nc(SSc2ncn(C34CC5CC(CC(C5)C3)C4)n2)nn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)29-13-25-21(27-29)31-32-22-26-14-30(28-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2
InChIKeyKIKSUBJRJPBGRX-UHFFFAOYSA-N
MW468.70 g/mol
LogP5.52
Rot. Bonds5

About 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole

1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole (PubChem CID 11496446) has the molecular formula C24H32N6S2 and a molecular weight of 468.70 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
PubChem CID11496446
Molecular FormulaC24H32N6S2
Molecular Weight468.70 g/mol
Exact Mass468.21
IUPAC Name1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
SMILESc1nc(SSc2ncn(C34CC5CC(CC(C5)C3)C4)n2)nn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)29-13-25-21(27-29)31-32-22-26-14-30(28-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2
InChIKeyKIKSUBJRJPBGRX-UHFFFAOYSA-N
XLogP5.52
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
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 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The IUPAC name of 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole (CID 11496446) is 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole is c1nc(SSc2ncn(C34CC5CC(CC(C5)C3)C4)n2)nn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The InChIKey is KIKSUBJRJPBGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)29-13-25-21(27-29)31-32-22-26-14-30(28-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2.
What are the key properties of 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole has a molecular weight of 468.70 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[1-(1-adamantyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole is sourced from PubChem (CID 11496446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).