4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole

C12H12BrN3O — CID 155936487

IUPAC4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole
SMILESBrc1cccc(-c2cn([C@H]3CCCO3)nn2)c1
InChIInChI=1S/C12H12BrN3O/c13-10-4-1-3-9(7-10)11-8-16(15-14-11)12-5-2-6-17-12/h1,3-4,7-8,12H,2,5-6H2/t12-/m1/s1
InChIKeyDFTLUUATORZDEA-GFCCVEGCSA-N
MW294.15 g/mol
LogP3.02
Rot. Bonds2

About 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole

4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole (PubChem CID 155936487) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole
PubChem CID155936487
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole
SMILESBrc1cccc(-c2cn([C@H]3CCCO3)nn2)c1
InChIInChI=1S/C12H12BrN3O/c13-10-4-1-3-9(7-10)11-8-16(15-14-11)12-5-2-6-17-12/h1,3-4,7-8,12H,2,5-6H2/t12-/m1/s1
InChIKeyDFTLUUATORZDEA-GFCCVEGCSA-N
XLogP3.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole?
The IUPAC name of 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole (CID 155936487) is 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole.
What is the SMILES notation for 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole?
The canonical SMILES for 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole is Brc1cccc(-c2cn([C@H]3CCCO3)nn2)c1.
What is the InChIKey of 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole?
The InChIKey is DFTLUUATORZDEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-10-4-1-3-9(7-10)11-8-16(15-14-11)12-5-2-6-17-12/h1,3-4,7-8,12H,2,5-6H2/t12-/m1/s1.
What are the key properties of 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole?
4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole has a molecular weight of 294.15 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-[(2R)-oxolan-2-yl]triazole is sourced from PubChem (CID 155936487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).