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

C22H21BrN6OS — CID 35381858

IUPAC2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2N2CCCC2)cc1
InChIInChI=1S/C22H21BrN6OS/c1-15-8-10-16(11-9-15)29-21(28-12-4-5-13-28)26-27-22(29)31-14-19-24-25-20(30-19)17-6-2-3-7-18(17)23/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyKGMDJCFMHLNXES-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.28
Rot. Bonds6

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

2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 35381858) has the molecular formula C22H21BrN6OS and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID35381858
Molecular FormulaC22H21BrN6OS
Molecular Weight497.42 g/mol
Exact Mass496.07
IUPAC Name2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2N2CCCC2)cc1
InChIInChI=1S/C22H21BrN6OS/c1-15-8-10-16(11-9-15)29-21(28-12-4-5-13-28)26-27-22(29)31-14-19-24-25-20(30-19)17-6-2-3-7-18(17)23/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyKGMDJCFMHLNXES-UHFFFAOYSA-N
XLogP5.28
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 33481773
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-(2-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2623215
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35193472
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30103342
5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 17437677
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
2-(2-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9360305
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 35381858) is 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(-n2c(SCc3nnc(-c4ccccc4Br)o3)nnc2N2CCCC2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is KGMDJCFMHLNXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6OS/c1-15-8-10-16(11-9-15)29-21(28-12-4-5-13-28)26-27-22(29)31-14-19-24-25-20(30-19)17-6-2-3-7-18(17)23/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 497.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 35381858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).