3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one

C11H10N4OS — CID 136620447

IUPAC3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2ccncc2)c(=O)[nH]1
InChIInChI=1S/C11H10N4OS/c1-2-7-17-11-13-10(16)9(14-15-11)8-3-5-12-6-4-8/h2-6H,1,7H2,(H,13,15,16)
InChIKeyNQDYKGJICGBZRB-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.50
Rot. Bonds4

About 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one

3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one (PubChem CID 136620447) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one
PubChem CID136620447
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2ccncc2)c(=O)[nH]1
InChIInChI=1S/C11H10N4OS/c1-2-7-17-11-13-10(16)9(14-15-11)8-3-5-12-6-4-8/h2-6H,1,7H2,(H,13,15,16)
InChIKeyNQDYKGJICGBZRB-UHFFFAOYSA-N
XLogP1.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one (CID 136620447) is 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one is C=CCSc1nnc(-c2ccncc2)c(=O)[nH]1.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one?
The InChIKey is NQDYKGJICGBZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-2-7-17-11-13-10(16)9(14-15-11)8-3-5-12-6-4-8/h2-6H,1,7H2,(H,13,15,16).
What are the key properties of 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one?
3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one has a molecular weight of 246.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-6-pyridin-4-yl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136620447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).