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

C25H23F2N5OS — CID 2409840

IUPAC2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1
InChIInChI=1S/C25H23F2N5OS/c1-3-16-7-5-8-17(4-2)23(16)32-24(18-9-6-12-28-14-18)30-31-25(32)34-15-22(33)29-21-13-19(26)10-11-20(21)27/h5-14H,3-4,15H2,1-2H3,(H,29,33)
InChIKeySOOANQUVVCDSIL-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.46
Rot. Bonds8

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

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 2409840) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
PubChem CID2409840
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1
InChIInChI=1S/C25H23F2N5OS/c1-3-16-7-5-8-17(4-2)23(16)32-24(18-9-6-12-28-14-18)30-31-25(32)34-15-22(33)29-21-13-19(26)10-11-20(21)27/h5-14H,3-4,15H2,1-2H3,(H,29,33)
InChIKeySOOANQUVVCDSIL-UHFFFAOYSA-N
XLogP5.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2407629
N-(1,3-benzodioxol-5-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2435094
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35589853
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
methyl 2,4-difluoro-5-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 24659285
1-(azepan-1-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2596345
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(2-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317238
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40942622
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide (CID 2409840) is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is SOOANQUVVCDSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c1-3-16-7-5-8-17(4-2)23(16)32-24(18-9-6-12-28-14-18)30-31-25(32)34-15-22(33)29-21-13-19(26)10-11-20(21)27/h5-14H,3-4,15H2,1-2H3,(H,29,33).
What are the key properties of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 479.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 2409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).