2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C15H9BrN4O — CID 56772328

IUPAC2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESBrc1cccc(-c2nc3ccc(-n4cnnc4)cc3o2)c1
InChIInChI=1S/C15H9BrN4O/c16-11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)21-15)20-8-17-18-9-20/h1-9H
InChIKeyPITHXVMEMFAVRH-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.84
Rot. Bonds2

About 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 56772328) has the molecular formula C15H9BrN4O and a molecular weight of 341.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID56772328
Molecular FormulaC15H9BrN4O
Molecular Weight341.17 g/mol
Exact Mass340.00
IUPAC Name2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESBrc1cccc(-c2nc3ccc(-n4cnnc4)cc3o2)c1
InChIInChI=1S/C15H9BrN4O/c16-11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)21-15)20-8-17-18-9-20/h1-9H
InChIKeyPITHXVMEMFAVRH-UHFFFAOYSA-N
XLogP3.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 56772328) is 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is Brc1cccc(-c2nc3ccc(-n4cnnc4)cc3o2)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is PITHXVMEMFAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O/c16-11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)21-15)20-8-17-18-9-20/h1-9H.
What are the key properties of 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 341.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 56772328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).