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

C19H18FN3O4S — CID 66521935

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C)c(OC)c1O
InChIInChI=1S/C19H18FN3O4S/c1-23-18(11-6-4-5-7-13(11)20)21-22-19(23)28-10-14(24)12-8-9-15(26-2)16(25)17(12)27-3/h4-9,25H,10H2,1-3H3
InChIKeyQWWSPTILDXUTLI-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.32
Rot. Bonds7

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone (PubChem CID 66521935) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone
PubChem CID66521935
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C)c(OC)c1O
InChIInChI=1S/C19H18FN3O4S/c1-23-18(11-6-4-5-7-13(11)20)21-22-19(23)28-10-14(24)12-8-9-15(26-2)16(25)17(12)27-3/h4-9,25H,10H2,1-3H3
InChIKeyQWWSPTILDXUTLI-UHFFFAOYSA-N
XLogP3.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099608
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3937697
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34427936
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798701
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30688793
3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone (CID 66521935) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C)c(OC)c1O.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone?
The InChIKey is QWWSPTILDXUTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-23-18(11-6-4-5-7-13(11)20)21-22-19(23)28-10-14(24)12-8-9-15(26-2)16(25)17(12)27-3/h4-9,25H,10H2,1-3H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone has a molecular weight of 403.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-hydroxy-2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 66521935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).