N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H17F2N5O2S — CID 16516446

IUPACN-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3c(F)cccc3F)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H17F2N5O2S/c1-31-16-7-5-15(6-8-16)29-21(14-9-11-25-12-10-14)27-28-22(29)32-13-19(30)26-20-17(23)3-2-4-18(20)24/h2-12H,13H2,1H3,(H,26,30)
InChIKeyPIZRIGFCTMOAGL-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.35
Rot. Bonds7

About N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16516446) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16516446
Molecular FormulaC22H17F2N5O2S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC NameN-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3c(F)cccc3F)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H17F2N5O2S/c1-31-16-7-5-15(6-8-16)29-21(14-9-11-25-12-10-14)27-28-22(29)32-13-19(30)26-20-17(23)3-2-4-18(20)24/h2-12H,13H2,1H3,(H,26,30)
InChIKeyPIZRIGFCTMOAGL-UHFFFAOYSA-N
XLogP4.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(2,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375054
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081389
2-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3167702
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
N-(2-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516444
methyl 4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207177
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3542700
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16516446) is N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3c(F)cccc3F)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PIZRIGFCTMOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c1-31-16-7-5-15(6-8-16)29-21(14-9-11-25-12-10-14)27-28-22(29)32-13-19(30)26-20-17(23)3-2-4-18(20)24/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16516446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).