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

C23H17F2N5O3S — CID 24659285

IUPACmethyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(F)cc1F
InChIInChI=1S/C23H17F2N5O3S/c1-33-22(32)16-10-19(18(25)11-17(16)24)27-20(31)13-34-23-29-28-21(14-6-5-9-26-12-14)30(23)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,27,31)
InChIKeyLAQXWFOBUVHXHF-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.12
Rot. Bonds7

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

methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 24659285) has the molecular formula C23H17F2N5O3S and a molecular weight of 481.48 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID24659285
Molecular FormulaC23H17F2N5O3S
Molecular Weight481.48 g/mol
Exact Mass481.10
IUPAC Namemethyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(F)cc1F
InChIInChI=1S/C23H17F2N5O3S/c1-33-22(32)16-10-19(18(25)11-17(16)24)27-20(31)13-34-23-29-28-21(14-6-5-9-26-12-14)30(23)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,27,31)
InChIKeyLAQXWFOBUVHXHF-UHFFFAOYSA-N
XLogP4.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24635310
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4201532
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 2409840
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2045890
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
N-(2,6-dimethylphenyl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214539
2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 22108325
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55551730
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35589853

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 24659285) is methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is LAQXWFOBUVHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O3S/c1-33-22(32)16-10-19(18(25)11-17(16)24)27-20(31)13-34-23-29-28-21(14-6-5-9-26-12-14)30(23)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,27,31).
What are the key properties of methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 481.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 24659285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).