2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole

C13H11BrN4O — CID 110170866

IUPAC2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole
SMILESCc1ncnn1Cc1coc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN4O/c1-9-15-8-16-18(9)6-12-7-19-13(17-12)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyCCISSGQGMUVUAA-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.05
Rot. Bonds3

About 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole

2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole (PubChem CID 110170866) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole
PubChem CID110170866
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole
SMILESCc1ncnn1Cc1coc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN4O/c1-9-15-8-16-18(9)6-12-7-19-13(17-12)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyCCISSGQGMUVUAA-UHFFFAOYSA-N
XLogP3.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole (CID 110170866) is 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole is Cc1ncnn1Cc1coc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole?
The InChIKey is CCISSGQGMUVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-9-15-8-16-18(9)6-12-7-19-13(17-12)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole?
2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole has a molecular weight of 319.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 110170866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).