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

C19H17F2N3OS — CID 4814043

IUPAC1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2N3OS/c1-11-4-7-15(8-5-11)24-13(3)22-23-19(24)26-12(2)18(25)14-6-9-16(20)17(21)10-14/h4-10,12H,1-3H3
InChIKeyWAINJGJLLMDQCB-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.53
Rot. Bonds5

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

1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4814043) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID4814043
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2N3OS/c1-11-4-7-15(8-5-11)24-13(3)22-23-19(24)26-12(2)18(25)14-6-9-16(20)17(21)10-14/h4-10,12H,1-3H3
InChIKeyWAINJGJLLMDQCB-UHFFFAOYSA-N
XLogP4.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4805143
1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010
1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814194
(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7191964
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454294
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168533
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
(2R)-N-cyclohexyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40652851

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4814043) is 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-n2c(C)nnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is WAINJGJLLMDQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-11-4-7-15(8-5-11)24-13(3)22-23-19(24)26-12(2)18(25)14-6-9-16(20)17(21)10-14/h4-10,12H,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 373.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4814043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).