N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22F2N4O4S — CID 19731352

IUPACN-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H22F2N4O4S/c1-5-27-20(12-8-16(29-2)19(31-4)17(9-12)30-3)25-26-21(27)32-11-18(28)24-15-7-6-13(22)10-14(15)23/h6-10H,5,11H2,1-4H3,(H,24,28)
InChIKeyKAUCHUDMCQMTJZ-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.00
Rot. Bonds9

About N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19731352) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19731352
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC NameN-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H22F2N4O4S/c1-5-27-20(12-8-16(29-2)19(31-4)17(9-12)30-3)25-26-21(27)32-11-18(28)24-15-7-6-13(22)10-14(15)23/h6-10H,5,11H2,1-4H3,(H,24,28)
InChIKeyKAUCHUDMCQMTJZ-UHFFFAOYSA-N
XLogP4.00
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 112770562
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880368
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7651843
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7409931
N-(2,4-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170119
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301885
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1207206
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24567551
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
N-(2,4-difluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643454

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19731352) is N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KAUCHUDMCQMTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-5-27-20(12-8-16(29-2)19(31-4)17(9-12)30-3)25-26-21(27)32-11-18(28)24-15-7-6-13(22)10-14(15)23/h6-10H,5,11H2,1-4H3,(H,24,28).
What are the key properties of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19731352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).