methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H18BrN5O3S — CID 1298808

IUPACmethyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrN5O3S/c1-32-22(31)15-4-8-18(9-5-15)26-20(30)14-33-23-28-27-21(16-3-2-12-25-13-16)29(23)19-10-6-17(24)7-11-19/h2-13H,14H2,1H3,(H,26,30)
InChIKeyIXADKDLDWDSSHI-UHFFFAOYSA-N
MW524.40 g/mol
LogP4.61
Rot. Bonds7

About methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1298808) has the molecular formula C23H18BrN5O3S and a molecular weight of 524.40 g/mol. Its IUPAC name is methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1298808
Molecular FormulaC23H18BrN5O3S
Molecular Weight524.40 g/mol
Exact Mass523.03
IUPAC Namemethyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrN5O3S/c1-32-22(31)15-4-8-18(9-5-15)26-20(30)14-33-23-28-27-21(16-3-2-12-25-13-16)29(23)19-10-6-17(24)7-11-19/h2-13H,14H2,1H3,(H,26,30)
InChIKeyIXADKDLDWDSSHI-UHFFFAOYSA-N
XLogP4.61
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1298808) is methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IXADKDLDWDSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O3S/c1-32-22(31)15-4-8-18(9-5-15)26-20(30)14-33-23-28-27-21(16-3-2-12-25-13-16)29(23)19-10-6-17(24)7-11-19/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 524.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1298808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).