(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one

C18H16FN3OS — CID 7770465

IUPAC(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H16FN3OS/c1-11-7-9-13(10-8-11)16(23)12(2)24-18-20-17(21-22-18)14-5-3-4-6-15(14)19/h3-10,12H,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyFDDHHTXDLBGULR-LBPRGKRZSA-N
MW341.41 g/mol
LogP4.28
Rot. Bonds5

About (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one

(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 7770465) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
PubChem CID7770465
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H16FN3OS/c1-11-7-9-13(10-8-11)16(23)12(2)24-18-20-17(21-22-18)14-5-3-4-6-15(14)19/h3-10,12H,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyFDDHHTXDLBGULR-LBPRGKRZSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7398940
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608
(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817935
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one (CID 7770465) is (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1.
What is the InChIKey of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is FDDHHTXDLBGULR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-11-7-9-13(10-8-11)16(23)12(2)24-18-20-17(21-22-18)14-5-3-4-6-15(14)19/h3-10,12H,1-2H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one?
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 7770465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).