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

C16H13BrN6OS — CID 2082900

IUPAC2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2n1
InChIInChI=1S/C16H13BrN6OS/c1-9-7-10(2)23-15(18-9)21-22-16(23)25-8-13-19-20-14(24-13)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3
InChIKeySTBRYWUOFFSUFK-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.85
Rot. Bonds4

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

2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2082900) has the molecular formula C16H13BrN6OS and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2082900
Molecular FormulaC16H13BrN6OS
Molecular Weight417.29 g/mol
Exact Mass416.01
IUPAC Name2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2n1
InChIInChI=1S/C16H13BrN6OS/c1-9-7-10(2)23-15(18-9)21-22-16(23)25-8-13-19-20-14(24-13)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3
InChIKeySTBRYWUOFFSUFK-UHFFFAOYSA-N
XLogP3.85
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-Bromophenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2621181
1-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482861
1-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493201
2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2493464
2-(2-Bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2528669
2-(2-Bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2612694
2-(2-Bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2615763
2-(2-Bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 3948312
2-[(1-Methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 5130652
2-(2-Bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2572964
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2566620
2-[[4-Methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 145979995

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2082900) is 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1cc(C)n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2n1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is STBRYWUOFFSUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6OS/c1-9-7-10(2)23-15(18-9)21-22-16(23)25-8-13-19-20-14(24-13)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 417.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2082900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).