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

C17H14F2N4OS — CID 78827344

IUPAC1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccnc2)n1C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4OS/c1-10(15(24)13-6-5-12(18)8-14(13)19)25-17-22-21-16(23(17)2)11-4-3-7-20-9-11/h3-10H,1-2H3
InChIKeySRYAXTHPLYCSBE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.52
Rot. Bonds5

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

1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 78827344) has the molecular formula C17H14F2N4OS and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID78827344
Molecular FormulaC17H14F2N4OS
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC Name1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccnc2)n1C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4OS/c1-10(15(24)13-6-5-12(18)8-14(13)19)25-17-22-21-16(23(17)2)11-4-3-7-20-9-11/h3-10H,1-2H3
InChIKeySRYAXTHPLYCSBE-UHFFFAOYSA-N
XLogP3.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366780
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 94585232
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 4764222
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25238982
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 78827344) is 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc(-c2cccnc2)n1C)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is SRYAXTHPLYCSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4OS/c1-10(15(24)13-6-5-12(18)8-14(13)19)25-17-22-21-16(23(17)2)11-4-3-7-20-9-11/h3-10H,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 360.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 78827344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).