5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole

C20H20BrN5O — CID 19324400

IUPAC5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
SMILESBrc1ncn(C23CC4CC(CC(c5nc(-c6ccccc6)no5)(C4)C2)C3)n1
InChIInChI=1S/C20H20BrN5O/c21-18-22-12-26(24-18)20-9-13-6-14(10-20)8-19(7-13,11-20)17-23-16(25-27-17)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2
InChIKeyOVFCSPFYKJRCEY-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.34
Rot. Bonds3

About 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole

5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324400) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324400
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC Name5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
SMILESBrc1ncn(C23CC4CC(CC(c5nc(-c6ccccc6)no5)(C4)C2)C3)n1
InChIInChI=1S/C20H20BrN5O/c21-18-22-12-26(24-18)20-9-13-6-14(10-20)8-19(7-13,11-20)17-23-16(25-27-17)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2
InChIKeyOVFCSPFYKJRCEY-UHFFFAOYSA-N
XLogP4.34
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542131
3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
CID 46230397
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155192347
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropan-1-amine;hydrochloride
CID 119947729
1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine
CID 167763171
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole (CID 19324400) is 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole is Brc1ncn(C23CC4CC(CC(c5nc(-c6ccccc6)no5)(C4)C2)C3)n1.
What is the InChIKey of 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OVFCSPFYKJRCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c21-18-22-12-26(24-18)20-9-13-6-14(10-20)8-19(7-13,11-20)17-23-16(25-27-17)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2.
What are the key properties of 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole?
5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 426.32 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).