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

C21H21F2N5O3S — CID 34716978

IUPACN-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H21F2N5O3S/c1-3-28-20(14-6-4-5-7-17(14)31-2)26-27-21(28)32-12-19(30)24-11-18(29)25-13-8-9-15(22)16(23)10-13/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyLPNWCSMLZJQFOH-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.10
Rot. Bonds9

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

N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 34716978) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID34716978
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC NameN-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H21F2N5O3S/c1-3-28-20(14-6-4-5-7-17(14)31-2)26-27-21(28)32-12-19(30)24-11-18(29)25-13-8-9-15(22)16(23)10-13/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyLPNWCSMLZJQFOH-UHFFFAOYSA-N
XLogP3.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907
N-(3-bromophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3496886
N-(3,4-difluorophenyl)-2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 17484807
N-(3,4-difluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869024
ethyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1140110
N-(3,3-dimethylbutyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87018753
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167179
N-[(2-chlorophenyl)methyl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519954
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2520010
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982460
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 34716978) is N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1OC.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is LPNWCSMLZJQFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-3-28-20(14-6-4-5-7-17(14)31-2)26-27-21(28)32-12-19(30)24-11-18(29)25-13-8-9-15(22)16(23)10-13/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 461.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 34716978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).