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

C20H16F4N4O2S — CID 4516238

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16F4N4O2S/c1-2-9-28-16(10-30-13-5-3-12(21)4-6-13)26-27-20(28)31-11-17(29)25-15-8-7-14(22)18(23)19(15)24/h2-8H,1,9-11H2,(H,25,29)
InChIKeyUGKQNQCIGCUQPV-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.33
Rot. Bonds9

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

2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 4516238) has the molecular formula C20H16F4N4O2S and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID4516238
Molecular FormulaC20H16F4N4O2S
Molecular Weight452.43 g/mol
Exact Mass452.09
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16F4N4O2S/c1-2-9-28-16(10-30-13-5-3-12(21)4-6-13)26-27-20(28)31-11-17(29)25-15-8-7-14(22)18(23)19(15)24/h2-8H,1,9-11H2,(H,25,29)
InChIKeyUGKQNQCIGCUQPV-UHFFFAOYSA-N
XLogP4.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733350
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269559
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1010854
N-(2-chloro-5-nitrophenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633779
N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5233275
N-(4-chloro-2-methylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3939340
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3592998
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112784831
N-(2,4-dichlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304705
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 21164853
2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 21378364

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 4516238) is 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is UGKQNQCIGCUQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2S/c1-2-9-28-16(10-30-13-5-3-12(21)4-6-13)26-27-20(28)31-11-17(29)25-15-8-7-14(22)18(23)19(15)24/h2-8H,1,9-11H2,(H,25,29).
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 452.43 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 4516238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).