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

C21H21F2N3O2S — CID 7191964

IUPAC(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)n2C(C)C)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-12(2)26-20(14-5-8-16(28-4)9-6-14)24-25-21(26)29-13(3)19(27)15-7-10-17(22)18(23)11-15/h5-13H,1-4H3/t13-/m0/s1
InChIKeyIVZWRKLWSZZZBY-ZDUSSCGKSA-N
MW417.48 g/mol
LogP5.18
Rot. Bonds7

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

(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7191964) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7191964
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)n2C(C)C)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-12(2)26-20(14-5-8-16(28-4)9-6-14)24-25-21(26)29-13(3)19(27)15-7-10-17(22)18(23)11-15/h5-13H,1-4H3/t13-/m0/s1
InChIKeyIVZWRKLWSZZZBY-ZDUSSCGKSA-N
XLogP5.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7278050
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7191943
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7857596
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427152
2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43224954
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 41096477

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)n2C(C)C)cc1.
What is the InChIKey of (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is IVZWRKLWSZZZBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-12(2)26-20(14-5-8-16(28-4)9-6-14)24-25-21(26)29-13(3)19(27)15-7-10-17(22)18(23)11-15/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 417.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).