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

C16H19N9 — CID 102451157

IUPAC4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(n4cnnc4)(C1)CC(n1cnnc1)(C3)C2
InChIInChI=1S/C16H19N9/c1-13-2-15(24-9-19-20-10-24)4-14(1,23-7-17-18-8-23)5-16(3-13,6-15)25-11-21-22-12-25/h7-13H,1-6H2
InChIKeyIVOMBRZUANQQNC-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.94
Rot. Bonds3

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

4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (PubChem CID 102451157) has the molecular formula C16H19N9 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
PubChem CID102451157
Molecular FormulaC16H19N9
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(n4cnnc4)(C1)CC(n1cnnc1)(C3)C2
InChIInChI=1S/C16H19N9/c1-13-2-15(24-9-19-20-10-24)4-14(1,23-7-17-18-8-23)5-16(3-13,6-15)25-11-21-22-12-25/h7-13H,1-6H2
InChIKeyIVOMBRZUANQQNC-UHFFFAOYSA-N
XLogP0.94
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (CID 102451157) is 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is c1nncn1C12CC3CC(n4cnnc4)(C1)CC(n1cnnc1)(C3)C2.
What is the InChIKey of 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The InChIKey is IVOMBRZUANQQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9/c1-13-2-15(24-9-19-20-10-24)4-14(1,23-7-17-18-8-23)5-16(3-13,6-15)25-11-21-22-12-25/h7-13H,1-6H2.
What are the key properties of 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole has a molecular weight of 337.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 102451157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).