(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

C17H30N4OS — CID 95773931

IUPAC(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCCCS[C@@H](C)C(=O)N1CCC[C@@H]1c1nncn1CC(C)C
InChIInChI=1S/C17H30N4OS/c1-5-6-10-23-14(4)17(22)21-9-7-8-15(21)16-19-18-12-20(16)11-13(2)3/h12-15H,5-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyBHYGQIPCCLMFRC-LSDHHAIUSA-N
MW338.52 g/mol
LogP3.52
Rot. Bonds8

About (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95773931) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95773931
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCCCS[C@@H](C)C(=O)N1CCC[C@@H]1c1nncn1CC(C)C
InChIInChI=1S/C17H30N4OS/c1-5-6-10-23-14(4)17(22)21-9-7-8-15(21)16-19-18-12-20(16)11-13(2)3/h12-15H,5-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyBHYGQIPCCLMFRC-LSDHHAIUSA-N
XLogP3.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 71874868
N-[2-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 97027190
(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 95632760
(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97161007
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
[2-(ethylamino)-1,3-thiazol-4-yl]-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97099997
3-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395675
3-cyclohexyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395572
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95981141
2-[[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 95633051
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (CID 95773931) is (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is CCCCS[C@@H](C)C(=O)N1CCC[C@@H]1c1nncn1CC(C)C.
What is the InChIKey of (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BHYGQIPCCLMFRC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-5-6-10-23-14(4)17(22)21-9-7-8-15(21)16-19-18-12-20(16)11-13(2)3/h12-15H,5-11H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 338.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).