2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine

C14H22N4 — CID 55154297

IUPAC2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C14H22N4/c15-2-1-12-16-13(18-17-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8,15H2,(H,16,17,18)
InChIKeyFCJMDYGYDMIRLQ-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.77
Rot. Bonds3

About 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 55154297) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID55154297
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C14H22N4/c15-2-1-12-16-13(18-17-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8,15H2,(H,16,17,18)
InChIKeyFCJMDYGYDMIRLQ-UHFFFAOYSA-N
XLogP1.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 55154297) is 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is FCJMDYGYDMIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c15-2-1-12-16-13(18-17-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8,15H2,(H,16,17,18).
What are the key properties of 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 246.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 55154297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).