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

C15H19ClN4O3S — CID 651027

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC
InChIInChI=1S/C15H19ClN4O3S/c1-17-14(21)10-24-15-19-18-13(20(15)7-8-22-2)9-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,21)
InChIKeyZKASZROFTYESQJ-UHFFFAOYSA-N
MW370.86 g/mol
LogP2.00
Rot. Bonds9

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

2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 651027) has the molecular formula C15H19ClN4O3S and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID651027
Molecular FormulaC15H19ClN4O3S
Molecular Weight370.86 g/mol
Exact Mass370.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC
InChIInChI=1S/C15H19ClN4O3S/c1-17-14(21)10-24-15-19-18-13(20(15)7-8-22-2)9-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,21)
InChIKeyZKASZROFTYESQJ-UHFFFAOYSA-N
XLogP2.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 651027) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is ZKASZROFTYESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3S/c1-17-14(21)10-24-15-19-18-13(20(15)7-8-22-2)9-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,21).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 370.86 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 651027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).