2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C17H23ClN4O2S — CID 3181154

IUPAC2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCCCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-4-5-10-22-15(11-24-14-8-6-13(18)7-9-14)19-20-17(22)25-12-16(23)21(2)3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyRPQSAORMUFWKBD-UHFFFAOYSA-N
MW382.92 g/mol
LogP3.49
Rot. Bonds9

About 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 3181154) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID3181154
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCCCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-4-5-10-22-15(11-24-14-8-6-13(18)7-9-14)19-20-17(22)25-12-16(23)21(2)3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyRPQSAORMUFWKBD-UHFFFAOYSA-N
XLogP3.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1154879
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154874
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8806944
2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4212141
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377654
2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 5097086
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7427352
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170260

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 3181154) is 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CCCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is RPQSAORMUFWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-4-5-10-22-15(11-24-14-8-6-13(18)7-9-14)19-20-17(22)25-12-16(23)21(2)3/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 382.92 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 3181154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).