5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole

C13H17ClN2O — CID 112571971

IUPAC5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole
SMILESClc1noc(CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C13H17ClN2O/c14-12-15-11(17-16-12)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2
InChIKeyJBPURSQOWUEPKR-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.48
Rot. Bonds2

About 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole

5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole (PubChem CID 112571971) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole
PubChem CID112571971
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole
SMILESClc1noc(CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C13H17ClN2O/c14-12-15-11(17-16-12)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2
InChIKeyJBPURSQOWUEPKR-UHFFFAOYSA-N
XLogP3.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 79987157
2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 79989376
[5-(1-adamantylmethyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 79987304
5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 75512046
5-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpentan-1-amine
CID 175525723
3-(1-adamantyl)-5-chloro-1,2,4-oxadiazole
CID 62796411
[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119947905
5-(1-adamantylmethyl)-4-(bromomethyl)-1,3-oxazole
CID 79986790
5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 19324496
2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79986630
[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660304
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole?
The IUPAC name of 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole (CID 112571971) is 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole is Clc1noc(CC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole?
The InChIKey is JBPURSQOWUEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c14-12-15-11(17-16-12)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2.
What are the key properties of 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole?
5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole has a molecular weight of 252.74 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole is sourced from PubChem (CID 112571971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).