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

C17H14F2N4OS — CID 90366780

IUPAC1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1c(SCC(=O)Cc2ccc(F)cc2F)nnc1-c1cccnc1
InChIInChI=1S/C17H14F2N4OS/c1-23-16(12-3-2-6-20-9-12)21-22-17(23)25-10-14(24)7-11-4-5-13(18)8-15(11)19/h2-6,8-9H,7,10H2,1H3
InChIKeyPBSSBWOWWCKTFD-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.06
Rot. Bonds6

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

1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 90366780) has the molecular formula C17H14F2N4OS and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID90366780
Molecular FormulaC17H14F2N4OS
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC Name1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1c(SCC(=O)Cc2ccc(F)cc2F)nnc1-c1cccnc1
InChIInChI=1S/C17H14F2N4OS/c1-23-16(12-3-2-6-20-9-12)21-22-17(23)25-10-14(24)7-11-4-5-13(18)8-15(11)19/h2-6,8-9H,7,10H2,1H3
InChIKeyPBSSBWOWWCKTFD-UHFFFAOYSA-N
XLogP3.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 78827344
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25238982
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 17395570
butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764683

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 90366780) is 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is Cn1c(SCC(=O)Cc2ccc(F)cc2F)nnc1-c1cccnc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is PBSSBWOWWCKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4OS/c1-23-16(12-3-2-6-20-9-12)21-22-17(23)25-10-14(24)7-11-4-5-13(18)8-15(11)19/h2-6,8-9H,7,10H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 360.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 90366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).