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

C21H22ClFN4O3S — CID 17483760

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1F
InChIInChI=1S/C21H22ClFN4O3S/c1-26(11-14-4-9-18(29-3)17(23)10-14)20(28)13-31-21-25-24-19(27(21)2)12-30-16-7-5-15(22)6-8-16/h4-10H,11-13H2,1-3H3
InChIKeyAMDPEEKPPSTSLG-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.95
Rot. Bonds9

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 17483760) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID17483760
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1F
InChIInChI=1S/C21H22ClFN4O3S/c1-26(11-14-4-9-18(29-3)17(23)10-14)20(28)13-31-21-25-24-19(27(21)2)12-30-16-7-5-15(22)6-8-16/h4-10H,11-13H2,1-3H3
InChIKeyAMDPEEKPPSTSLG-UHFFFAOYSA-N
XLogP3.95
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 17483760) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1F.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is AMDPEEKPPSTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-26(11-14-4-9-18(29-3)17(23)10-14)20(28)13-31-21-25-24-19(27(21)2)12-30-16-7-5-15(22)6-8-16/h4-10H,11-13H2,1-3H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 464.95 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 17483760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).