2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide

C21H20BrN5O2S — CID 17335776

IUPAC2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nn12
InChIInChI=1S/C21H20BrN5O2S/c1-4-17-24-25-20-27(17)26-18(30-20)13-5-9-15(10-6-13)23-19(28)21(2,3)29-16-11-7-14(22)8-12-16/h5-12H,4H2,1-3H3,(H,23,28)
InChIKeyNXISWJGIKVKYPL-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.97
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide (PubChem CID 17335776) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide
PubChem CID17335776
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC Name2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nn12
InChIInChI=1S/C21H20BrN5O2S/c1-4-17-24-25-20-27(17)26-18(30-20)13-5-9-15(10-6-13)23-19(28)21(2,3)29-16-11-7-14(22)8-12-16/h5-12H,4H2,1-3H3,(H,23,28)
InChIKeyNXISWJGIKVKYPL-UHFFFAOYSA-N
XLogP4.97
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4021489
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491
2-(4-chlorophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4665615
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17274606
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914
2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3397316
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide (CID 17335776) is 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide is CCc1nnc2sc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nn12.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide?
The InChIKey is NXISWJGIKVKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-4-17-24-25-20-27(17)26-18(30-20)13-5-9-15(10-6-13)23-19(28)21(2,3)29-16-11-7-14(22)8-12-16/h5-12H,4H2,1-3H3,(H,23,28).
What are the key properties of 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide has a molecular weight of 486.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 17335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).