N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H21FN4O2S — CID 55544842

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C16H21FN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeySGRNLAZDDAZRRJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55544842) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55544842
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C16H21FN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeySGRNLAZDDAZRRJ-UHFFFAOYSA-N
XLogP2.63
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55544842) is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)N(C)CCOc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SGRNLAZDDAZRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-12(2)21-11-18-19-16(21)24-10-15(22)20(3)8-9-23-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 352.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55544842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).