4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole

C18H20N12 — CID 102451159

IUPAC4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3(n4cnnc4)CC(n4cnnc4)(C1)CC(n1cnnc1)(C2)C3
InChIInChI=1S/C18H20N12/c1-15(27-7-19-20-8-27)2-17(29-11-23-24-12-29)4-16(1,28-9-21-22-10-28)5-18(3-15,6-17)30-13-25-26-14-30/h7-14H,1-6H2
InChIKeyRRFBJCCNQAMQGW-UHFFFAOYSA-N
MW404.44 g/mol
LogP0.32
Rot. Bonds4

About 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole

4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (PubChem CID 102451159) has the molecular formula C18H20N12 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
PubChem CID102451159
Molecular FormulaC18H20N12
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3(n4cnnc4)CC(n4cnnc4)(C1)CC(n1cnnc1)(C2)C3
InChIInChI=1S/C18H20N12/c1-15(27-7-19-20-8-27)2-17(29-11-23-24-12-29)4-16(1,28-9-21-22-10-28)5-18(3-15,6-17)30-13-25-26-14-30/h7-14H,1-6H2
InChIKeyRRFBJCCNQAMQGW-UHFFFAOYSA-N
XLogP0.32
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (CID 102451159) is 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is c1nncn1C12CC3(n4cnnc4)CC(n4cnnc4)(C1)CC(n1cnnc1)(C2)C3.
What is the InChIKey of 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The InChIKey is RRFBJCCNQAMQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N12/c1-15(27-7-19-20-8-27)2-17(29-11-23-24-12-29)4-16(1,28-9-21-22-10-28)5-18(3-15,6-17)30-13-25-26-14-30/h7-14H,1-6H2.
What are the key properties of 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole has a molecular weight of 404.44 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5,7-tris(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 102451159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).