1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C20H20FN3O2S — CID 18078943

IUPAC1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCOc1ccccc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C20H20FN3O2S/c1-24-19(16-6-3-4-8-18(16)26-2)22-23-20(24)27-13-5-7-17(25)14-9-11-15(21)12-10-14/h3-4,6,8-12H,5,7,13H2,1-2H3
InChIKeyAJPZQRLFZDMMNG-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.39
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 18078943) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
PubChem CID18078943
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCOc1ccccc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C20H20FN3O2S/c1-24-19(16-6-3-4-8-18(16)26-2)22-23-20(24)27-13-5-7-17(25)14-9-11-15(21)12-10-14/h3-4,6,8-12H,5,7,13H2,1-2H3
InChIKeyAJPZQRLFZDMMNG-UHFFFAOYSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
N-ethyl-N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7489091
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 17423623
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
N-butyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40629726
5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 71898822
1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 16504311

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 18078943) is 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccccc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The InChIKey is AJPZQRLFZDMMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-24-19(16-6-3-4-8-18(16)26-2)22-23-20(24)27-13-5-7-17(25)14-9-11-15(21)12-10-14/h3-4,6,8-12H,5,7,13H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 385.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 18078943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).