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

C19H19BrN6O — CID 19542131

IUPAC2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESBrc1ncn(C23CC4CC(CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1
InChIInChI=1S/C19H19BrN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2
InChIKeyLHNFWGPTEYPDLU-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.73
Rot. Bonds3

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

2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole (PubChem CID 19542131) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
PubChem CID19542131
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESBrc1ncn(C23CC4CC(CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1
InChIInChI=1S/C19H19BrN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2
InChIKeyLHNFWGPTEYPDLU-UHFFFAOYSA-N
XLogP3.73
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 98311309
5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
CID 19324400
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542130
2-(3,5-dimethyl-1-adamantyl)-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19552825
2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 98311328
3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
CID 46230397
2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 17022474
2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 51391877
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone
CID 98171024
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole (CID 19542131) is 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole is Brc1ncn(C23CC4CC(CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1.
What is the InChIKey of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The InChIKey is LHNFWGPTEYPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2.
What are the key properties of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole has a molecular weight of 427.31 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 19542131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).