5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole

C14H12BrN5O — CID 166252699

IUPAC5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc([C@@H]2C[C@H]2c2nc(Cn3ccnn3)no2)cc1
InChIInChI=1S/C14H12BrN5O/c15-10-3-1-9(2-4-10)11-7-12(11)14-17-13(18-21-14)8-20-6-5-16-19-20/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyOPDSCEVZGUXQKO-NWDGAFQWSA-N
MW346.19 g/mol
LogP2.74
Rot. Bonds4

About 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole

5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 166252699) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID166252699
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc([C@@H]2C[C@H]2c2nc(Cn3ccnn3)no2)cc1
InChIInChI=1S/C14H12BrN5O/c15-10-3-1-9(2-4-10)11-7-12(11)14-17-13(18-21-14)8-20-6-5-16-19-20/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyOPDSCEVZGUXQKO-NWDGAFQWSA-N
XLogP2.74
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 166252699) is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole is Brc1ccc([C@@H]2C[C@H]2c2nc(Cn3ccnn3)no2)cc1.
What is the InChIKey of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is OPDSCEVZGUXQKO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H12BrN5O/c15-10-3-1-9(2-4-10)11-7-12(11)14-17-13(18-21-14)8-20-6-5-16-19-20/h1-6,11-12H,7-8H2/t11-,12+/m0/s1.
What are the key properties of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole?
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 346.19 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166252699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).