dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C20H17BrN4O6S — CID 2242110

IUPACdimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)c1
InChIInChI=1S/C20H17BrN4O6S/c1-30-18(28)10-3-5-12(19(29)31-2)14(7-10)22-16(27)9-32-20-23-17(24-25-20)13-8-11(21)4-6-15(13)26/h3-8,26H,9H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeySQRVUXJUNYMSFR-UHFFFAOYSA-N
MW521.35 g/mol
LogP3.24
Rot. Bonds7

About dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2242110) has the molecular formula C20H17BrN4O6S and a molecular weight of 521.35 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2242110
Molecular FormulaC20H17BrN4O6S
Molecular Weight521.35 g/mol
Exact Mass520.01
IUPAC Namedimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)c1
InChIInChI=1S/C20H17BrN4O6S/c1-30-18(28)10-3-5-12(19(29)31-2)14(7-10)22-16(27)9-32-20-23-17(24-25-20)13-8-11(21)4-6-15(13)26/h3-8,26H,9H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeySQRVUXJUNYMSFR-UHFFFAOYSA-N
XLogP3.24
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3874555
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144558
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 137144485
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 3372705
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629
dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 134064504
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137071222
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4268233
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 2242110) is dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)c1.
What is the InChIKey of dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SQRVUXJUNYMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O6S/c1-30-18(28)10-3-5-12(19(29)31-2)14(7-10)22-16(27)9-32-20-23-17(24-25-20)13-8-11(21)4-6-15(13)26/h3-8,26H,9H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 521.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).