4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

C11H14N4OS — CID 17435353

IUPAC4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccn2)n[nH]c1=O
InChIInChI=1S/C11H14N4OS/c1-2-7-15-10(16)13-14-11(15)17-8-9-5-3-4-6-12-9/h3-6H,2,7-8H2,1H3,(H,13,16)
InChIKeyLSJIUOZOSYJZLK-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.67
Rot. Bonds5

About 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 17435353) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID17435353
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccccn2)n[nH]c1=O
InChIInChI=1S/C11H14N4OS/c1-2-7-15-10(16)13-14-11(15)17-8-9-5-3-4-6-12-9/h3-6H,2,7-8H2,1H3,(H,13,16)
InChIKeyLSJIUOZOSYJZLK-UHFFFAOYSA-N
XLogP1.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 17435353) is 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccccn2)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LSJIUOZOSYJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-7-15-10(16)13-14-11(15)17-8-9-5-3-4-6-12-9/h3-6H,2,7-8H2,1H3,(H,13,16).
What are the key properties of 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 250.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17435353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).