N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C16H21BrN4O2S — CID 51134497

IUPACN-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C
InChIInChI=1S/C16H21BrN4O2S/c1-4-14-18-19-16(21(14)3)24-11-15(22)20(2)9-10-23-13-7-5-12(17)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyVTBQFPFHORFUJP-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 51134497) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID51134497
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C
InChIInChI=1S/C16H21BrN4O2S/c1-4-14-18-19-16(21(14)3)24-11-15(22)20(2)9-10-23-13-7-5-12(17)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyVTBQFPFHORFUJP-UHFFFAOYSA-N
XLogP2.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 51134497) is N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is VTBQFPFHORFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-4-14-18-19-16(21(14)3)24-11-15(22)20(2)9-10-23-13-7-5-12(17)6-8-13/h5-8H,4,9-11H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 413.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 51134497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).