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

C21H23FN4O2S — CID 46669540

IUPACN-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C21H23FN4O2S/c1-14(15-5-9-17(22)10-6-15)25(2)19(27)13-29-21-24-23-20(26(21)3)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyDKHPMQNVUIYGLW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.94
Rot. Bonds7

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

N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 46669540) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID46669540
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C21H23FN4O2S/c1-14(15-5-9-17(22)10-6-15)25(2)19(27)13-29-21-24-23-20(26(21)3)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyDKHPMQNVUIYGLW-UHFFFAOYSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7813012
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121315655
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4876948
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 47092024
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812861
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 46669540) is N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DKHPMQNVUIYGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-14(15-5-9-17(22)10-6-15)25(2)19(27)13-29-21-24-23-20(26(21)3)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 414.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 46669540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).