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

C14H18N6O — CID 62795886

IUPAC5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(C34CC5CC(CC(C5)C3)C4)no2)n1
InChIInChI=1S/C14H18N6O/c15-13-16-10(18-19-13)11-17-12(20-21-11)14-4-7-1-8(5-14)3-9(2-7)6-14/h7-9H,1-6H2,(H3,15,16,18,19)
InChIKeyLUTILGBEVYAQBL-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.90
Rot. Bonds2

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

5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 62795886) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID62795886
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(C34CC5CC(CC(C5)C3)C4)no2)n1
InChIInChI=1S/C14H18N6O/c15-13-16-10(18-19-13)11-17-12(20-21-11)14-4-7-1-8(5-14)3-9(2-7)6-14/h7-9H,1-6H2,(H3,15,16,18,19)
InChIKeyLUTILGBEVYAQBL-UHFFFAOYSA-N
XLogP1.90
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 62795886) is 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nc(C34CC5CC(CC(C5)C3)C4)no2)n1.
What is the InChIKey of 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is LUTILGBEVYAQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c15-13-16-10(18-19-13)11-17-12(20-21-11)14-4-7-1-8(5-14)3-9(2-7)6-14/h7-9H,1-6H2,(H3,15,16,18,19).
What are the key properties of 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 286.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 62795886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).