dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C23H23BrN4O6S — CID 21166704

IUPACdimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C23H23BrN4O6S/c1-4-28-19(12-34-18-7-5-16(24)6-8-18)26-27-23(28)35-13-20(29)25-17-10-14(21(30)32-2)9-15(11-17)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyHXTVHFOSZHAJGB-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.94
Rot. Bonds10

About dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 21166704) has the molecular formula C23H23BrN4O6S and a molecular weight of 563.43 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID21166704
Molecular FormulaC23H23BrN4O6S
Molecular Weight563.43 g/mol
Exact Mass562.05
IUPAC Namedimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C23H23BrN4O6S/c1-4-28-19(12-34-18-7-5-16(24)6-8-18)26-27-23(28)35-13-20(29)25-17-10-14(21(30)32-2)9-15(11-17)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyHXTVHFOSZHAJGB-UHFFFAOYSA-N
XLogP3.94
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 21166677
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633368
N-(4-bromophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634279
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079677
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 17269738
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632194
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363019
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 21166683

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 21166704) is dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HXTVHFOSZHAJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6S/c1-4-28-19(12-34-18-7-5-16(24)6-8-18)26-27-23(28)35-13-20(29)25-17-10-14(21(30)32-2)9-15(11-17)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 563.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 21166704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).