2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C17H24N4O2S — CID 977454

IUPAC2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)N(CC)CC)cc1
InChIInChI=1S/C17H24N4O2S/c1-5-20(6-2)16(22)12-24-17-19-18-13(4)21(17)14-8-10-15(11-9-14)23-7-3/h8-11H,5-7,12H2,1-4H3
InChIKeyBYRFAFDFSOWQNB-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.93
Rot. Bonds8

About 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 977454) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID977454
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)N(CC)CC)cc1
InChIInChI=1S/C17H24N4O2S/c1-5-20(6-2)16(22)12-24-17-19-18-13(4)21(17)14-8-10-15(11-9-14)23-7-3/h8-11H,5-7,12H2,1-4H3
InChIKeyBYRFAFDFSOWQNB-UHFFFAOYSA-N
XLogP2.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 977454) is 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCOc1ccc(-n2c(C)nnc2SCC(=O)N(CC)CC)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is BYRFAFDFSOWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-5-20(6-2)16(22)12-24-17-19-18-13(4)21(17)14-8-10-15(11-9-14)23-7-3/h8-11H,5-7,12H2,1-4H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 348.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 977454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).