5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole

C18H21ClN6OS — CID 24649700

IUPAC5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN6OS/c1-12(2)16-20-15(26-23-16)11-27-18-22-21-17(24-9-5-6-10-24)25(18)14-8-4-3-7-13(14)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQTRSCSOXCMBHCU-UHFFFAOYSA-N
MW404.93 g/mol
LogP4.32
Rot. Bonds6

About 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 24649700) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID24649700
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN6OS/c1-12(2)16-20-15(26-23-16)11-27-18-22-21-17(24-9-5-6-10-24)25(18)14-8-4-3-7-13(14)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQTRSCSOXCMBHCU-UHFFFAOYSA-N
XLogP4.32
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18199474
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24649711
5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 24631405
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 16625510
5-[(1R)-1-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35193100
2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46691852
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585096
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27763320

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 24649700) is 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)n1.
What is the InChIKey of 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QTRSCSOXCMBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-12(2)16-20-15(26-23-16)11-27-18-22-21-17(24-9-5-6-10-24)25(18)14-8-4-3-7-13(14)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 404.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 24649700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).