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

C24H32N6 — CID 91440020

IUPAC4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(C1)CC(C14CC5CC(CC(n6cnnc6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H32N6/c1-17-3-21(4-18(1)8-23(7-17,11-21)29-13-25-26-14-29)22-5-19-2-20(6-22)10-24(9-19,12-22)30-15-27-28-16-30/h13-20H,1-12H2
InChIKeyWWOKJPWRUCNLKT-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.16
Rot. Bonds3

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

4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole (PubChem CID 91440020) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole
PubChem CID91440020
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(C1)CC(C14CC5CC(CC(n6cnnc6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H32N6/c1-17-3-21(4-18(1)8-23(7-17,11-21)29-13-25-26-14-29)22-5-19-2-20(6-22)10-24(9-19,12-22)30-15-27-28-16-30/h13-20H,1-12H2
InChIKeyWWOKJPWRUCNLKT-UHFFFAOYSA-N
XLogP4.16
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole (CID 91440020) is 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole is c1nncn1C12CC3CC(C1)CC(C14CC5CC(CC(n6cnnc6)(C5)C1)C4)(C3)C2.
What is the InChIKey of 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole?
The InChIKey is WWOKJPWRUCNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-17-3-21(4-18(1)8-23(7-17,11-21)29-13-25-26-14-29)22-5-19-2-20(6-22)10-24(9-19,12-22)30-15-27-28-16-30/h13-20H,1-12H2.
What are the key properties of 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole?
4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole has a molecular weight of 404.56 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 91440020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).