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

C20H18BrN5O2S — CID 30103342

IUPAC2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H18BrN5O2S/c1-3-26-18(13-8-10-14(27-2)11-9-13)23-25-20(26)29-12-17-22-24-19(28-17)15-6-4-5-7-16(15)21/h4-11H,3,12H2,1-2H3
InChIKeyZNCVXBPIFFRVPB-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.08
Rot. Bonds7

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

2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 30103342) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID30103342
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H18BrN5O2S/c1-3-26-18(13-8-10-14(27-2)11-9-13)23-25-20(26)29-12-17-22-24-19(28-17)15-6-4-5-7-16(15)21/h4-11H,3,12H2,1-2H3
InChIKeyZNCVXBPIFFRVPB-UHFFFAOYSA-N
XLogP5.08
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2623215
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 27908126
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899
N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 92645326
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37085346
2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 34172318
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78858717
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 92645336
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 67070778

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 30103342) is 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is ZNCVXBPIFFRVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-3-26-18(13-8-10-14(27-2)11-9-13)23-25-20(26)29-12-17-22-24-19(28-17)15-6-4-5-7-16(15)21/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 472.37 g/mol, XLogP of 5.08, 7 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-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 30103342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).