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

C14H16F2N4O2S — CID 51287068

IUPACN-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N4O2S/c1-22-4-2-3-20-9-17-19-14(20)23-8-13(21)18-12-6-10(15)5-11(16)7-12/h5-7,9H,2-4,8H2,1H3,(H,18,21)
InChIKeyRGDBAMDESNBNAG-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.32
Rot. Bonds8

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

N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51287068) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID51287068
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC NameN-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N4O2S/c1-22-4-2-3-20-9-17-19-14(20)23-8-13(21)18-12-6-10(15)5-11(16)7-12/h5-7,9H,2-4,8H2,1H3,(H,18,21)
InChIKeyRGDBAMDESNBNAG-UHFFFAOYSA-N
XLogP2.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
N-[2-(4-fluorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37286588
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2621595
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 87018068
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759462
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287047
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4875736
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78828271

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51287068) is N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1cnnc1SCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RGDBAMDESNBNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-22-4-2-3-20-9-17-19-14(20)23-8-13(21)18-12-6-10(15)5-11(16)7-12/h5-7,9H,2-4,8H2,1H3,(H,18,21).
What are the key properties of N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 342.37 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51287068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).