2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C23H20BrN5O3S — CID 3826304

IUPAC2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C23H20BrN5O3S/c1-31-19-11-17(12-20(13-19)32-2)26-21(30)14-33-23-28-27-22(15-7-9-25-10-8-15)29(23)18-5-3-16(24)4-6-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyXKTAOQILFKCFPH-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.84
Rot. Bonds8

About 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 3826304) has the molecular formula C23H20BrN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID3826304
Molecular FormulaC23H20BrN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.05
IUPAC Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C23H20BrN5O3S/c1-31-19-11-17(12-20(13-19)32-2)26-21(30)14-33-23-28-27-22(15-7-9-25-10-8-15)29(23)18-5-3-16(24)4-6-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyXKTAOQILFKCFPH-UHFFFAOYSA-N
XLogP4.84
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1390931
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1386623
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 1051724
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1419762
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3542700
methyl 4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207177
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2043314
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 3826304) is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc(OC)c1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is XKTAOQILFKCFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3S/c1-31-19-11-17(12-20(13-19)32-2)26-21(30)14-33-23-28-27-22(15-7-9-25-10-8-15)29(23)18-5-3-16(24)4-6-18/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 526.42 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3826304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).