2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C19H11BrN4O — CID 56772315

IUPAC2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESBrc1cccc2c(-c3nc4ccc(-n5cnnc5)cc4o3)cccc12
InChIInChI=1S/C19H11BrN4O/c20-16-6-2-3-13-14(16)4-1-5-15(13)19-23-17-8-7-12(9-18(17)25-19)24-10-21-22-11-24/h1-11H
InChIKeyUYFMMVQZDFXOCE-UHFFFAOYSA-N
MW391.23 g/mol
LogP4.99
Rot. Bonds2

About 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 56772315) has the molecular formula C19H11BrN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID56772315
Molecular FormulaC19H11BrN4O
Molecular Weight391.23 g/mol
Exact Mass390.01
IUPAC Name2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESBrc1cccc2c(-c3nc4ccc(-n5cnnc5)cc4o3)cccc12
InChIInChI=1S/C19H11BrN4O/c20-16-6-2-3-13-14(16)4-1-5-15(13)19-23-17-8-7-12(9-18(17)25-19)24-10-21-22-11-24/h1-11H
InChIKeyUYFMMVQZDFXOCE-UHFFFAOYSA-N
XLogP4.99
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-1-yl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772317
2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50966942
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772328
2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
CID 91677870
2-(2,3-dichlorophenyl)-6-pyrrol-1-yl-1,3-benzoxazole
CID 91675105
2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 91673709
7-bromo-2-(5-bromonaphthalen-1-yl)-5,6-dimethyl-1,3-benzoxazole
CID 95910719
5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849470
2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
CID 168516646
2-(4-fluorophenyl)-6-pyrrol-1-yl-1,3-benzoxazole
CID 91675069
2-(5-hydroxy-7-methylnaphthalen-1-yl)-1,3-benzoxazol-6-ol
CID 135508382
2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50881757

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 56772315) is 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is Brc1cccc2c(-c3nc4ccc(-n5cnnc5)cc4o3)cccc12.
What is the InChIKey of 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is UYFMMVQZDFXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN4O/c20-16-6-2-3-13-14(16)4-1-5-15(13)19-23-17-8-7-12(9-18(17)25-19)24-10-21-22-11-24/h1-11H.
What are the key properties of 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 391.23 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromonaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 56772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).