1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H24FN3O3S — CID 3937697

IUPAC1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H24FN3O3S/c1-32-19-12-13-21(24(16-19)33-2)23(31)17-34-26-29-28-25(20-10-6-7-11-22(20)27)30(26)15-14-18-8-4-3-5-9-18/h3-13,16H,14-15,17H2,1-2H3
InChIKeyNXIOCNXYFRCKJZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.32
Rot. Bonds10

About 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3937697) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3937697
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H24FN3O3S/c1-32-19-12-13-21(24(16-19)33-2)23(31)17-34-26-29-28-25(20-10-6-7-11-22(20)27)30(26)15-14-18-8-4-3-5-9-18/h3-13,16H,14-15,17H2,1-2H3
InChIKeyNXIOCNXYFRCKJZ-UHFFFAOYSA-N
XLogP5.32
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4013782
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798701
propan-2-yl 2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7278214
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
N-tert-butyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482797
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2638561
N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078178
1-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7651709
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone
CID 66521935
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3937697) is 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NXIOCNXYFRCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-19-12-13-21(24(16-19)33-2)23(31)17-34-26-29-28-25(20-10-6-7-11-22(20)27)30(26)15-14-18-8-4-3-5-9-18/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 477.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3937697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).