3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

C19H20N4O2S2 — CID 50841019

IUPAC3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=Cc1ccc(CSc2nnc3c(S(=O)(=O)N4CCCC4)cccn23)cc1
InChIInChI=1S/C19H20N4O2S2/c1-2-15-7-9-16(10-8-15)14-26-19-21-20-18-17(6-5-13-23(18)19)27(24,25)22-11-3-4-12-22/h2,5-10,13H,1,3-4,11-12,14H2
InChIKeyGKKOJQMXVYEQCX-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.45
Rot. Bonds6

About 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 50841019) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID50841019
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=Cc1ccc(CSc2nnc3c(S(=O)(=O)N4CCCC4)cccn23)cc1
InChIInChI=1S/C19H20N4O2S2/c1-2-15-7-9-16(10-8-15)14-26-19-21-20-18-17(6-5-13-23(18)19)27(24,25)22-11-3-4-12-22/h2,5-10,13H,1,3-4,11-12,14H2
InChIKeyGKKOJQMXVYEQCX-UHFFFAOYSA-N
XLogP3.45
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50840947
3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50840769
3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50841021
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135127
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806230
7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 67757424
tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 53135144

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (CID 50841019) is 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is C=Cc1ccc(CSc2nnc3c(S(=O)(=O)N4CCCC4)cccn23)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GKKOJQMXVYEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-2-15-7-9-16(10-8-15)14-26-19-21-20-18-17(6-5-13-23(18)19)27(24,25)22-11-3-4-12-22/h2,5-10,13H,1,3-4,11-12,14H2.
What are the key properties of 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 400.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 50841019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).