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

C14H18N6 — CID 90834458

IUPAC4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(C1)CC(n1cnnc1)(C3)C2
InChIInChI=1S/C14H18N6/c1-11-2-13(19-7-15-16-8-19)4-12(1)5-14(3-11,6-13)20-9-17-18-10-20/h7-12H,1-6H2
InChIKeyVOIOBQJQHVEULT-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.57
Rot. Bonds2

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

4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (PubChem CID 90834458) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
PubChem CID90834458
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1nncn1C12CC3CC(C1)CC(n1cnnc1)(C3)C2
InChIInChI=1S/C14H18N6/c1-11-2-13(19-7-15-16-8-19)4-12(1)5-14(3-11,6-13)20-9-17-18-10-20/h7-12H,1-6H2
InChIKeyVOIOBQJQHVEULT-UHFFFAOYSA-N
XLogP1.57
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (CID 90834458) is 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is c1nncn1C12CC3CC(C1)CC(n1cnnc1)(C3)C2.
What is the InChIKey of 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The InChIKey is VOIOBQJQHVEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6/c1-11-2-13(19-7-15-16-8-19)4-12(1)5-14(3-11,6-13)20-9-17-18-10-20/h7-12H,1-6H2.
What are the key properties of 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole has a molecular weight of 270.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 90834458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).