1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C15H16FN3O2S — CID 1301041

IUPAC1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3
InChIKeyIMNADKVODKTDMY-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.72
Rot. Bonds8

About 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1301041) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1301041
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3
InChIKeyIMNADKVODKTDMY-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
1-(4-Chloro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649547
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7664946
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 9025322
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7664483
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-fluoro-phenyl)-ethanone
CID 653283
1-(4-Fluoro-phenyl)-2-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 654764
2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2745119

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1301041) is 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IMNADKVODKTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 321.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).