1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C17H16N4OS — CID 2764912

IUPAC1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2ccc(=O)n(Cc3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C17H16N4OS/c1-2-10-21-16(18-19-17(21)23)14-8-9-15(22)20(12-14)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,19,23)
InChIKeyAMOLORWZKJFUBQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.00
Rot. Bonds5

About 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2764912) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2764912
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2ccc(=O)n(Cc3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C17H16N4OS/c1-2-10-21-16(18-19-17(21)23)14-8-9-15(22)20(12-14)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,19,23)
InChIKeyAMOLORWZKJFUBQ-UHFFFAOYSA-N
XLogP3.00
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 2764912) is 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is C=CCn1c(-c2ccc(=O)n(Cc3ccccc3)c2)n[nH]c1=S.
What is the InChIKey of 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is AMOLORWZKJFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-2-10-21-16(18-19-17(21)23)14-8-9-15(22)20(12-14)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,19,23).
What are the key properties of 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 324.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2764912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).