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

C16H13FN4OS — CID 934125

IUPAC1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccn1
InChIInChI=1S/C16H13FN4OS/c1-21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3
InChIKeyOCUSDZCWHOGJLW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.99
Rot. Bonds5

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

1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 934125) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID934125
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccn1
InChIInChI=1S/C16H13FN4OS/c1-21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3
InChIKeyOCUSDZCWHOGJLW-UHFFFAOYSA-N
XLogP2.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
CID 121304538
CID 121304538
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
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
2-[[5-(1-Benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone
CID 1165982
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160
3-(2,6-Difluoro-benzylsulfanyl)-5-pyridin-2-yl-[1,2,4]triazol-4-ylamine
CID 936192
3-(2-Fluoro-benzylsulfanyl)-5-pyridin-2-yl-[1,2,4]triazol-4-ylamine
CID 938002
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 1435169

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 934125) is 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccn1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is OCUSDZCWHOGJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 328.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 934125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).