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

C17H14FN3O3S — CID 2639764

IUPAC1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3S/c1-21-16(10-2-4-11(18)5-3-10)19-20-17(21)25-9-15(24)13-7-6-12(22)8-14(13)23/h2-8,22-23H,9H2,1H3
InChIKeyVCNMQCLSEJHPQQ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.01
Rot. Bonds5

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

1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2639764) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2639764
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3S/c1-21-16(10-2-4-11(18)5-3-10)19-20-17(21)25-9-15(24)13-7-6-12(22)8-14(13)23/h2-8,22-23H,9H2,1H3
InChIKeyVCNMQCLSEJHPQQ-UHFFFAOYSA-N
XLogP3.01
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2639764) is 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc(F)cc1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VCNMQCLSEJHPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-21-16(10-2-4-11(18)5-3-10)19-20-17(21)25-9-15(24)13-7-6-12(22)8-14(13)23/h2-8,22-23H,9H2,1H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 359.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2639764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).