2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole

C15H11BrN6O2S — CID 86921035

IUPAC2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCOCc1cc(Sc2nnc(-c3ccccc3Br)o2)n2ncnc2n1
InChIInChI=1S/C15H11BrN6O2S/c1-23-7-9-6-12(22-14(19-9)17-8-18-22)25-15-21-20-13(24-15)10-4-2-3-5-11(10)16/h2-6,8H,7H2,1H3
InChIKeyIJJZZKQPRBWDGM-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.23
Rot. Bonds5

About 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole (PubChem CID 86921035) has the molecular formula C15H11BrN6O2S and a molecular weight of 419.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole
PubChem CID86921035
Molecular FormulaC15H11BrN6O2S
Molecular Weight419.26 g/mol
Exact Mass417.98
IUPAC Name2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCOCc1cc(Sc2nnc(-c3ccccc3Br)o2)n2ncnc2n1
InChIInChI=1S/C15H11BrN6O2S/c1-23-7-9-6-12(22-14(19-9)17-8-18-22)25-15-21-20-13(24-15)10-4-2-3-5-11(10)16/h2-6,8H,7H2,1H3
InChIKeyIJJZZKQPRBWDGM-UHFFFAOYSA-N
XLogP3.23
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(methoxymethyl)-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 130626781
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
5-(methoxymethyl)-N-(3-methyl-3-phenylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133349979
2-(2-bromophenyl)-5-[(3,5-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 7713933
5-(methoxymethyl)-N-[(2-phenyloxan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133274615
(2R)-2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-2-phenylethanol
CID 95326962
(2S)-2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-2-phenylethanol
CID 95326963
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3882917
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 3960712
6-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416309
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618655

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole (CID 86921035) is 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole is COCc1cc(Sc2nnc(-c3ccccc3Br)o2)n2ncnc2n1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole?
The InChIKey is IJJZZKQPRBWDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN6O2S/c1-23-7-9-6-12(22-14(19-9)17-8-18-22)25-15-21-20-13(24-15)10-4-2-3-5-11(10)16/h2-6,8H,7H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole has a molecular weight of 419.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86921035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).