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

C14H21ClN4 — CID 46230447

IUPAC1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine
SMILESCC(N)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C14H21ClN4/c1-9(16)13-3-10-2-11(4-13)6-14(5-10,7-13)19-8-17-12(15)18-19/h8-11H,2-7,16H2,1H3
InChIKeyJKOKSTSOSYXCTG-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.57
Rot. Bonds2

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

1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine (PubChem CID 46230447) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine.

Molecular Properties

Compound Name1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine
PubChem CID46230447
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine
SMILESCC(N)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C14H21ClN4/c1-9(16)13-3-10-2-11(4-13)6-14(5-10,7-13)19-8-17-12(15)18-19/h8-11H,2-7,16H2,1H3
InChIKeyJKOKSTSOSYXCTG-UHFFFAOYSA-N
XLogP2.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine?
The IUPAC name of 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine (CID 46230447) is 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine.
What is the SMILES notation for 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine?
The canonical SMILES for 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine is CC(N)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine?
The InChIKey is JKOKSTSOSYXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-9(16)13-3-10-2-11(4-13)6-14(5-10,7-13)19-8-17-12(15)18-19/h8-11H,2-7,16H2,1H3.
What are the key properties of 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine?
1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine has a molecular weight of 280.80 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]ethanamine is sourced from PubChem (CID 46230447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).