N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C20H19FN4O2S — CID 46574400

IUPACN-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN4O2S/c1-14(26)23-17-4-2-5-18(12-17)25-13-22-24-20(25)28-11-3-6-19(27)15-7-9-16(21)10-8-15/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,26)
InChIKeyQJLMVNSDQDSYCB-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.12
Rot. Bonds8

About N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 46574400) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID46574400
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN4O2S/c1-14(26)23-17-4-2-5-18(12-17)25-13-22-24-20(25)28-11-3-6-19(27)15-7-9-16(21)10-8-15/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,26)
InChIKeyQJLMVNSDQDSYCB-UHFFFAOYSA-N
XLogP4.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 46574400) is N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCCCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is QJLMVNSDQDSYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-14(26)23-17-4-2-5-18(12-17)25-13-22-24-20(25)28-11-3-6-19(27)15-7-9-16(21)10-8-15/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,26).
What are the key properties of N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 46574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).