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

C17H18N4O3S — CID 647270

IUPAC2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1
InChIInChI=1S/C17H18N4O3S/c1-3-23-13-8-5-4-7-12(13)21-16(14-9-6-10-24-14)19-20-17(21)25-11-15(22)18-2/h4-10H,3,11H2,1-2H3,(H,18,22)
InChIKeyBUQXOLDGYIFSDZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.76
Rot. Bonds7

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

2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 647270) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID647270
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1
InChIInChI=1S/C17H18N4O3S/c1-3-23-13-8-5-4-7-12(13)21-16(14-9-6-10-24-14)19-20-17(21)25-11-15(22)18-2/h4-10H,3,11H2,1-2H3,(H,18,22)
InChIKeyBUQXOLDGYIFSDZ-UHFFFAOYSA-N
XLogP2.76
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 647270) is 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCOc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BUQXOLDGYIFSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-23-13-8-5-4-7-12(13)21-16(14-9-6-10-24-14)19-20-17(21)25-11-15(22)18-2/h4-10H,3,11H2,1-2H3,(H,18,22).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 358.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).