5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole

C17H12BrN5O — CID 20937913

IUPAC5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN5O/c1-11-15(20-22-23(11)14-9-7-13(18)8-10-14)17-19-16(21-24-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPTXCTVUCXTXYTA-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.06
Rot. Bonds3

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

5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 20937913) has the molecular formula C17H12BrN5O and a molecular weight of 382.22 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID20937913
Molecular FormulaC17H12BrN5O
Molecular Weight382.22 g/mol
Exact Mass381.02
IUPAC Name5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN5O/c1-11-15(20-22-23(11)14-9-7-13(18)8-10-14)17-19-16(21-24-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPTXCTVUCXTXYTA-UHFFFAOYSA-N
XLogP4.06
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole (CID 20937913) is 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole is Cc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1.
What is the InChIKey of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is PTXCTVUCXTXYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O/c1-11-15(20-22-23(11)14-9-7-13(18)8-10-14)17-19-16(21-24-17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole?
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 382.22 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 20937913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).