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

C18H17FN4OS — CID 2161781

IUPAC1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H17FN4OS/c1-23-17(14-8-10-20-11-9-14)21-22-18(23)25-12-2-3-16(24)13-4-6-15(19)7-5-13/h4-11H,2-3,12H2,1H3
InChIKeyYBZGDMVRBBGYQY-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.77
Rot. Bonds7

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

1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 2161781) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
PubChem CID2161781
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H17FN4OS/c1-23-17(14-8-10-20-11-9-14)21-22-18(23)25-12-2-3-16(24)13-4-6-15(19)7-5-13/h4-11H,2-3,12H2,1H3
InChIKeyYBZGDMVRBBGYQY-UHFFFAOYSA-N
XLogP3.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one with MolForge

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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160
4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 2161781) is 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccncc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The InChIKey is YBZGDMVRBBGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-23-17(14-8-10-20-11-9-14)21-22-18(23)25-12-2-3-16(24)13-4-6-15(19)7-5-13/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 356.43 g/mol, XLogP of 3.77, 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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 2161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).