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

C22H24BrN5O2 — CID 19542130

IUPAC2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(C34CC5CC(C3)CC(n3cnc(Br)n3)(C5)C4)o2)cc1
InChIInChI=1S/C22H24BrN5O2/c1-29-17-4-2-14(3-5-17)7-18-25-26-19(30-18)21-8-15-6-16(9-21)11-22(10-15,12-21)28-13-24-20(23)27-28/h2-5,13,15-16H,6-12H2,1H3
InChIKeyZTHRVGHNCVKYDH-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.27
Rot. Bonds5

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

2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 19542130) has the molecular formula C22H24BrN5O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
PubChem CID19542130
Molecular FormulaC22H24BrN5O2
Molecular Weight470.37 g/mol
Exact Mass469.11
IUPAC Name2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(C34CC5CC(C3)CC(n3cnc(Br)n3)(C5)C4)o2)cc1
InChIInChI=1S/C22H24BrN5O2/c1-29-17-4-2-14(3-5-17)7-18-25-26-19(30-18)21-8-15-6-16(9-21)11-22(10-15,12-21)28-13-24-20(23)27-28/h2-5,13,15-16H,6-12H2,1H3
InChIKeyZTHRVGHNCVKYDH-UHFFFAOYSA-N
XLogP4.27
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 51391877
5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
CID 19324400
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 17022474
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
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-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
CID 4319439
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
CID 98328132

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (CID 19542130) is 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(C34CC5CC(C3)CC(n3cnc(Br)n3)(C5)C4)o2)cc1.
What is the InChIKey of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is ZTHRVGHNCVKYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2/c1-29-17-4-2-14(3-5-17)7-18-25-26-19(30-18)21-8-15-6-16(9-21)11-22(10-15,12-21)28-13-24-20(23)27-28/h2-5,13,15-16H,6-12H2,1H3.
What are the key properties of 2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 470.37 g/mol, XLogP of 4.27, 5 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-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).