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

C15H19BrN4O2S — CID 40741295

IUPACN-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C
InChIInChI=1S/C15H19BrN4O2S/c1-11-17-18-15(20(11)3)23-10-14(21)19(2)8-9-22-13-6-4-12(16)5-7-13/h4-7H,8-10H2,1-3H3
InChIKeyYMEOLCJJMUZDMP-UHFFFAOYSA-N
MW399.31 g/mol
LogP2.52
Rot. Bonds7

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

N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 40741295) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID40741295
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C
InChIInChI=1S/C15H19BrN4O2S/c1-11-17-18-15(20(11)3)23-10-14(21)19(2)8-9-22-13-6-4-12(16)5-7-13/h4-7H,8-10H2,1-3H3
InChIKeyYMEOLCJJMUZDMP-UHFFFAOYSA-N
XLogP2.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 40741295) is N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is Cc1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1C.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is YMEOLCJJMUZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-11-17-18-15(20(11)3)23-10-14(21)19(2)8-9-22-13-6-4-12(16)5-7-13/h4-7H,8-10H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 399.31 g/mol, XLogP of 2.52, 7 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 40741295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).