6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine

C16H16N4S — CID 10085936

IUPAC6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(Sc2ccc3nnc(N4CCCC4)n3c2)cc1
InChIInChI=1S/C16H16N4S/c1-2-6-13(7-3-1)21-14-8-9-15-17-18-16(20(15)12-14)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2
InChIKeyVJQHNZMQZXRURD-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.48
Rot. Bonds3

About 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine

6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 10085936) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID10085936
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(Sc2ccc3nnc(N4CCCC4)n3c2)cc1
InChIInChI=1S/C16H16N4S/c1-2-6-13(7-3-1)21-14-8-9-15-17-18-16(20(15)12-14)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2
InChIKeyVJQHNZMQZXRURD-UHFFFAOYSA-N
XLogP3.48
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 10085936) is 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine is c1ccc(Sc2ccc3nnc(N4CCCC4)n3c2)cc1.
What is the InChIKey of 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VJQHNZMQZXRURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-6-13(7-3-1)21-14-8-9-15-17-18-16(20(15)12-14)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine?
6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 296.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 10085936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).