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

C13H20N4 — CID 55153727

IUPAC[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C13H20N4/c14-7-11-15-12(17-16-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7,14H2,(H,15,16,17)
InChIKeyJISFJMRJUKIQEZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.73
Rot. Bonds2

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

[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 55153727) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID55153727
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C13H20N4/c14-7-11-15-12(17-16-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7,14H2,(H,15,16,17)
InChIKeyJISFJMRJUKIQEZ-UHFFFAOYSA-N
XLogP1.73
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 55153727) is [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is JISFJMRJUKIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c14-7-11-15-12(17-16-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7,14H2,(H,15,16,17).
What are the key properties of [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 232.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 55153727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).