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

C21H22F2N4OS — CID 55319375

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccc(F)cc2F)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22F2N4OS/c1-4-27-20(15-7-5-6-13(2)10-15)25-26-21(27)29-12-19(28)24-14(3)17-9-8-16(22)11-18(17)23/h5-11,14H,4,12H2,1-3H3,(H,24,28)
InChIKeyGYWRUFLHYOTRTG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.52
Rot. Bonds7

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

N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55319375) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55319375
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccc(F)cc2F)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22F2N4OS/c1-4-27-20(15-7-5-6-13(2)10-15)25-26-21(27)29-12-19(28)24-14(3)17-9-8-16(22)11-18(17)23/h5-11,14H,4,12H2,1-3H3,(H,24,28)
InChIKeyGYWRUFLHYOTRTG-UHFFFAOYSA-N
XLogP4.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 134041141
N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
CID 55655807
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8883228
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134041283
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784157
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55319375) is N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NC(C)c2ccc(F)cc2F)nnc1-c1cccc(C)c1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GYWRUFLHYOTRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-4-27-20(15-7-5-6-13(2)10-15)25-26-21(27)29-12-19(28)24-14(3)17-9-8-16(22)11-18(17)23/h5-11,14H,4,12H2,1-3H3,(H,24,28).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55319375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).