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

C20H20FN3OS — CID 7681739

IUPAC(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS/c1-3-24-18(13-15-7-5-4-6-8-15)22-23-20(24)26-14(2)19(25)16-9-11-17(21)12-10-16/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyGJNVXCPDQUQLMN-AWEZNQCLSA-N
MW369.47 g/mol
LogP4.39
Rot. Bonds7

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

(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one (PubChem CID 7681739) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
PubChem CID7681739
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS/c1-3-24-18(13-15-7-5-4-6-8-15)22-23-20(24)26-14(2)19(25)16-9-11-17(21)12-10-16/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyGJNVXCPDQUQLMN-AWEZNQCLSA-N
XLogP4.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
(2S)-2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257150
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55524330
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7681734
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one (CID 7681739) is (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one is CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is GJNVXCPDQUQLMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-3-24-18(13-15-7-5-4-6-8-15)22-23-20(24)26-14(2)19(25)16-9-11-17(21)12-10-16/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one?
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 7681739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).