4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole

C16H21ClN4OS — CID 60604484

IUPAC4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCCOCCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4OS/c1-2-22-10-11-23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)12-14/h5-7,12H,2-4,8-11H2,1H3
InChIKeyRENPTMGKLFZKAA-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.65
Rot. Bonds7

About 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole

4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 60604484) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID60604484
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCCOCCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4OS/c1-2-22-10-11-23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)12-14/h5-7,12H,2-4,8-11H2,1H3
InChIKeyRENPTMGKLFZKAA-UHFFFAOYSA-N
XLogP3.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 46826712
ethyl 6-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55393279
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
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46817430
5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 24631405
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 46826691
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17435566
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863829

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole (CID 60604484) is 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole is CCOCCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is RENPTMGKLFZKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-2-22-10-11-23-16-19-18-15(20-8-3-4-9-20)21(16)14-7-5-6-13(17)12-14/h5-7,12H,2-4,8-11H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 352.89 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 60604484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).