3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

C21H20Cl3N5OS — CID 55482046

IUPAC3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESO=C(CCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl3N5OS/c22-14-5-3-6-15(13-14)29-20(28-10-1-2-11-28)26-27-21(29)31-12-9-18(30)25-19-16(23)7-4-8-17(19)24/h3-8,13H,1-2,9-12H2,(H,25,30)
InChIKeyWTNGTTLVYUPOOZ-UHFFFAOYSA-N
MW496.85 g/mol
LogP5.95
Rot. Bonds7

About 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 55482046) has the molecular formula C21H20Cl3N5OS and a molecular weight of 496.85 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID55482046
Molecular FormulaC21H20Cl3N5OS
Molecular Weight496.85 g/mol
Exact Mass495.05
IUPAC Name3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESO=C(CCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl3N5OS/c22-14-5-3-6-15(13-14)29-20(28-10-1-2-11-28)26-27-21(29)31-12-9-18(30)25-19-16(23)7-4-8-17(19)24/h3-8,13H,1-2,9-12H2,(H,25,30)
InChIKeyWTNGTTLVYUPOOZ-UHFFFAOYSA-N
XLogP5.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 46826691
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]-N-(3-methylsulfanylphenyl)acetamide
CID 27767416
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-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863829
N-(5-chloro-2-methoxyphenyl)-3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589690
N-(benzylcarbamoyl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27767497
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 27767559
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17137121
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (CID 55482046) is 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide is O=C(CCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is WTNGTTLVYUPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5OS/c22-14-5-3-6-15(13-14)29-20(28-10-1-2-11-28)26-27-21(29)31-12-9-18(30)25-19-16(23)7-4-8-17(19)24/h3-8,13H,1-2,9-12H2,(H,25,30).
What are the key properties of 3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 496.85 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 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]-N-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 55482046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).