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

C16H13FN4OS — CID 8676107

IUPAC1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H13FN4OS/c1-21-15(11-5-7-18-8-6-11)19-20-16(21)23-10-14(22)12-3-2-4-13(17)9-12/h2-9H,10H2,1H3
InChIKeyDLMZLZOETFMSPM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.99
Rot. Bonds5

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

1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8676107) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8676107
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H13FN4OS/c1-21-15(11-5-7-18-8-6-11)19-20-16(21)23-10-14(22)12-3-2-4-13(17)9-12/h2-9H,10H2,1H3
InChIKeyDLMZLZOETFMSPM-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-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895141
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(3-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 43226508
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
N-(2-chloro-4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694810

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8676107) is 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2cccc(F)c2)nnc1-c1ccncc1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DLMZLZOETFMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-21-15(11-5-7-18-8-6-11)19-20-16(21)23-10-14(22)12-3-2-4-13(17)9-12/h2-9H,10H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-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-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8676107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).