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

C18H18FN3O2S — CID 2106262

IUPAC1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C18H18FN3O2S/c1-12-15(9-10-24-12)17-20-21-18(22(17)2)25-11-3-4-16(23)13-5-7-14(19)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyDBECUDUGVXYKKG-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.28
Rot. Bonds7

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

1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 2106262) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
PubChem CID2106262
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C18H18FN3O2S/c1-12-15(9-10-24-12)17-20-21-18(22(17)2)25-11-3-4-16(23)13-5-7-14(19)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyDBECUDUGVXYKKG-UHFFFAOYSA-N
XLogP4.28
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 2106262) is 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The InChIKey is DBECUDUGVXYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-12-15(9-10-24-12)17-20-21-18(22(17)2)25-11-3-4-16(23)13-5-7-14(19)8-6-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2106262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).