1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C15H24N4 — CID 54885350

IUPAC1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N4/c1-10(16-8-14-17-9-18-19-14)15-5-11-2-12(6-15)4-13(3-11)7-15/h9-13,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyRIWPPMYCKUPDNR-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.50
Rot. Bonds4

About 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54885350) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54885350
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N4/c1-10(16-8-14-17-9-18-19-14)15-5-11-2-12(6-15)4-13(3-11)7-15/h9-13,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyRIWPPMYCKUPDNR-UHFFFAOYSA-N
XLogP2.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54885350) is 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is RIWPPMYCKUPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-10(16-8-14-17-9-18-19-14)15-5-11-2-12(6-15)4-13(3-11)7-15/h9-13,16H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 260.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54885350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).