3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

C16H19ClN4OS — CID 46826712

IUPAC3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4OS/c1-11(22)12(2)23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyHEEVFDOXMDFFLA-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.59
Rot. Bonds5

About 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 46826712) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID46826712
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4OS/c1-11(22)12(2)23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyHEEVFDOXMDFFLA-UHFFFAOYSA-N
XLogP3.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one with MolForge

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Related Compounds

(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
4-[2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 46826858
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41060746
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24500131
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 27767559
4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 60604484
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 27767510
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 27767416

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 46826712) is 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is CC(=O)C(C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is HEEVFDOXMDFFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-11(22)12(2)23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 350.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 46826712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).