5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole

C18H13BrN6O — CID 167931430

IUPAC5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole
SMILESBrc1ccc([C@@H]2C[C@H]2c2nc(-c3cccc(-n4cnnn4)c3)no2)cc1
InChIInChI=1S/C18H13BrN6O/c19-13-6-4-11(5-7-13)15-9-16(15)18-21-17(22-26-18)12-2-1-3-14(8-12)25-10-20-23-24-25/h1-8,10,15-16H,9H2/t15-,16+/m0/s1
InChIKeyUFCKWXFRFYMSSD-JKSUJKDBSA-N
MW409.25 g/mol
LogP3.75
Rot. Bonds4

About 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole

5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 167931430) has the molecular formula C18H13BrN6O and a molecular weight of 409.25 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole
PubChem CID167931430
Molecular FormulaC18H13BrN6O
Molecular Weight409.25 g/mol
Exact Mass408.03
IUPAC Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole
SMILESBrc1ccc([C@@H]2C[C@H]2c2nc(-c3cccc(-n4cnnn4)c3)no2)cc1
InChIInChI=1S/C18H13BrN6O/c19-13-6-4-11(5-7-13)15-9-16(15)18-21-17(22-26-18)12-2-1-3-14(8-12)25-10-20-23-24-25/h1-8,10,15-16H,9H2/t15-,16+/m0/s1
InChIKeyUFCKWXFRFYMSSD-JKSUJKDBSA-N
XLogP3.75
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(1-methylcyclopropyl)ethyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole
CID 154781727
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole
CID 166252668
5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-pyrazolo[1,5-a]pyrimidin-7-yl-1,2,4-oxadiazole
CID 166332357
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(3-methyl-1,2-thiazol-4-yl)-1,2,4-oxadiazole
CID 166332360
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 166252699
4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 78953395
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63346258
5-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]pyridine-2-sulfonamide
CID 138496378
3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525244
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 166235865

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole (CID 167931430) is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole is Brc1ccc([C@@H]2C[C@H]2c2nc(-c3cccc(-n4cnnn4)c3)no2)cc1.
What is the InChIKey of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is UFCKWXFRFYMSSD-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H13BrN6O/c19-13-6-4-11(5-7-13)15-9-16(15)18-21-17(22-26-18)12-2-1-3-14(8-12)25-10-20-23-24-25/h1-8,10,15-16H,9H2/t15-,16+/m0/s1.
What are the key properties of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole?
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 409.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[3-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167931430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).