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

C18H15F2N3O2S — CID 4787755

IUPAC1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2cnnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H15F2N3O2S/c1-11(17(24)12-3-8-15(19)16(20)9-12)26-18-22-21-10-23(18)13-4-6-14(25-2)7-5-13/h3-11H,1-2H3
InChIKeyCTWQLSBJZFZDKK-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.92
Rot. Bonds6

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

1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4787755) has the molecular formula C18H15F2N3O2S and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID4787755
Molecular FormulaC18H15F2N3O2S
Molecular Weight375.40 g/mol
Exact Mass375.09
IUPAC Name1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2cnnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H15F2N3O2S/c1-11(17(24)12-3-8-15(19)16(20)9-12)26-18-22-21-10-23(18)13-4-6-14(25-2)7-5-13/h3-11H,1-2H3
InChIKeyCTWQLSBJZFZDKK-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
(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-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814194
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8024407
1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621505
2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43224954
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56529383
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4787755) is 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-n2cnnc2SC(C)C(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is CTWQLSBJZFZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S/c1-11(17(24)12-3-8-15(19)16(20)9-12)26-18-22-21-10-23(18)13-4-6-14(25-2)7-5-13/h3-11H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 375.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4787755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).