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

C18H13BrN4OS — CID 1261935

IUPAC3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESBrc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1
InChIInChI=1S/C18H13BrN4OS/c19-14-6-4-5-13(11-14)17-20-21-18(25-12-15-9-10-24-22-15)23(17)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyLKEPSWXHYUYUTJ-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.98
Rot. Bonds5

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

3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 1261935) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID1261935
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESBrc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1
InChIInChI=1S/C18H13BrN4OS/c19-14-6-4-5-13(11-14)17-20-21-18(25-12-15-9-10-24-22-15)23(17)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyLKEPSWXHYUYUTJ-UHFFFAOYSA-N
XLogP4.98
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 1261935) is 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is LKEPSWXHYUYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-14-6-4-5-13(11-14)17-20-21-18(25-12-15-9-10-24-22-15)23(17)16-7-2-1-3-8-16/h1-11H,12H2.
What are the key properties of 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 413.30 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 1261935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).