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

C13H12BrN5OS — CID 56798525

IUPAC3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(CSc2n[nH]c(-c3ccccc3Br)n2)no1
InChIInChI=1S/C13H12BrN5OS/c1-2-11-15-10(19-20-11)7-21-13-16-12(17-18-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyAYWPDVKAKJUKTG-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.47
Rot. Bonds5

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

3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 56798525) has the molecular formula C13H12BrN5OS and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
PubChem CID56798525
Molecular FormulaC13H12BrN5OS
Molecular Weight366.24 g/mol
Exact Mass364.99
IUPAC Name3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(CSc2n[nH]c(-c3ccccc3Br)n2)no1
InChIInChI=1S/C13H12BrN5OS/c1-2-11-15-10(19-20-11)7-21-13-16-12(17-18-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyAYWPDVKAKJUKTG-UHFFFAOYSA-N
XLogP3.47
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 71876297
5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24521273
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
CID 31453206
3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 71296636
5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661635
3-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
CID 50809856
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 166214385
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 24526761
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole (CID 56798525) is 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole is CCc1nc(CSc2n[nH]c(-c3ccccc3Br)n2)no1.
What is the InChIKey of 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is AYWPDVKAKJUKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS/c1-2-11-15-10(19-20-11)7-21-13-16-12(17-18-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 366.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 56798525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).