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

C20H21ClN4OS — CID 41471351

IUPAC(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESO[C@H](CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c21-16-9-6-10-17(13-16)25-19(24-11-4-5-12-24)22-23-20(25)27-14-18(26)15-7-2-1-3-8-15/h1-3,6-10,13,18,26H,4-5,11-12,14H2/t18-/m1/s1
InChIKeyANPPLTFOCAMWNO-GOSISDBHSA-N
MW400.94 g/mol
LogP4.35
Rot. Bonds6

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

(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 41471351) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
PubChem CID41471351
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESO[C@H](CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c21-16-9-6-10-17(13-16)25-19(24-11-4-5-12-24)22-23-20(25)27-14-18(26)15-7-2-1-3-8-15/h1-3,6-10,13,18,26H,4-5,11-12,14H2/t18-/m1/s1
InChIKeyANPPLTFOCAMWNO-GOSISDBHSA-N
XLogP4.35
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 112814976
4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 60604484
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 27767510
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 46826712
N-(benzylcarbamoyl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27767497
1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 78847577
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
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 46826691
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
1-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17401350

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 41471351) is (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is O[C@H](CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is ANPPLTFOCAMWNO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c21-16-9-6-10-17(13-16)25-19(24-11-4-5-12-24)22-23-20(25)27-14-18(26)15-7-2-1-3-8-15/h1-3,6-10,13,18,26H,4-5,11-12,14H2/t18-/m1/s1.
What are the key properties of (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 400.94 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 41471351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).