2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

C18H20N6OS — CID 129357972

IUPAC2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESO=C(CSCc1ccccc1)N[C@H]1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C18H20N6OS/c25-18(12-26-11-14-4-2-1-3-5-14)20-15-8-9-23(10-15)17-7-6-16-21-19-13-24(16)22-17/h1-7,13,15H,8-12H2,(H,20,25)/t15-/m0/s1
InChIKeyZALIOQGEZYCICM-HNNXBMFYSA-N
MW368.47 g/mol
LogP1.75
Rot. Bonds6

About 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (PubChem CID 129357972) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
PubChem CID129357972
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESO=C(CSCc1ccccc1)N[C@H]1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C18H20N6OS/c25-18(12-26-11-14-4-2-1-3-5-14)20-15-8-9-23(10-15)17-7-6-16-21-19-13-24(16)22-17/h1-7,13,15H,8-12H2,(H,20,25)/t15-/m0/s1
InChIKeyZALIOQGEZYCICM-HNNXBMFYSA-N
XLogP1.75
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129356833
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
2-benzylsulfanyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]acetamide
CID 119104882
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
CID 129355916
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (CID 129357972) is 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is O=C(CSCc1ccccc1)N[C@H]1CCN(c2ccc3nncn3n2)C1.
What is the InChIKey of 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is ZALIOQGEZYCICM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-18(12-26-11-14-4-2-1-3-5-14)20-15-8-9-23(10-15)17-7-6-16-21-19-13-24(16)22-17/h1-7,13,15H,8-12H2,(H,20,25)/t15-/m0/s1.
What are the key properties of 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 368.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 129357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).