N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C22H23FN4O2S — CID 2651988

IUPACN-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-3-13-27-20(15-29-19-12-8-7-11-18(19)23)24-25-22(27)30-16-21(28)26(2)14-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3
InChIKeyLBVUBPSWKZWIQW-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.93
Rot. Bonds10

About N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2651988) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID2651988
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-3-13-27-20(15-29-19-12-8-7-11-18(19)23)24-25-22(27)30-16-21(28)26(2)14-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3
InChIKeyLBVUBPSWKZWIQW-UHFFFAOYSA-N
XLogP3.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
Triazole 1f
CID 121237839
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
4-[[4-Ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665176
4-({[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 665394

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2651988) is N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is LBVUBPSWKZWIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-3-13-27-20(15-29-19-12-8-7-11-18(19)23)24-25-22(27)30-16-21(28)26(2)14-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3.
What are the key properties of N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 426.52 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2651988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).