5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

C17H12BrN5OS — CID 166214385

IUPAC5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESBrc1ccccc1-c1cnc(CSc2n[nH]c(-c3ccccn3)n2)o1
InChIInChI=1S/C17H12BrN5OS/c18-12-6-2-1-5-11(12)14-9-20-15(24-14)10-25-17-21-16(22-23-17)13-7-3-4-8-19-13/h1-9H,10H2,(H,21,22,23)
InChIKeyKVQCRFYVTGOODS-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.58
Rot. Bonds5

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

5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 166214385) has the molecular formula C17H12BrN5OS and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID166214385
Molecular FormulaC17H12BrN5OS
Molecular Weight414.29 g/mol
Exact Mass412.99
IUPAC Name5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESBrc1ccccc1-c1cnc(CSc2n[nH]c(-c3ccccn3)n2)o1
InChIInChI=1S/C17H12BrN5OS/c18-12-6-2-1-5-11(12)14-9-20-15(24-14)10-25-17-21-16(22-23-17)13-7-3-4-8-19-13/h1-9H,10H2,(H,21,22,23)
InChIKeyKVQCRFYVTGOODS-UHFFFAOYSA-N
XLogP4.58
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 2566986
5-Phenyl-2-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]oxazole
CID 2572574
3-(4-Fluorophenyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7989578
3-(2-Fluorophenyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4821201
2-[(4-Ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 17427958
5-(4-fluorophenyl)-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 72057226
3-(3-Fluorophenyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4821248
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7770580
2-[[4-(4-Fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 16298850
3-(4-Fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16577180
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 16620190
5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 16620333

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (CID 166214385) is 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is Brc1ccccc1-c1cnc(CSc2n[nH]c(-c3ccccn3)n2)o1.
What is the InChIKey of 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is KVQCRFYVTGOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5OS/c18-12-6-2-1-5-11(12)14-9-20-15(24-14)10-25-17-21-16(22-23-17)13-7-3-4-8-19-13/h1-9H,10H2,(H,21,22,23).
What are the key properties of 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 414.29 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 166214385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).