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

C17H16N4OS — CID 2764919

IUPAC1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S
InChIInChI=1S/C17H16N4OS/c1-2-10-21-15(18-19-17(21)23)14-9-6-11-20(16(14)22)12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2,(H,19,23)
InChIKeyPFZIBZCJSVFLGE-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.00
Rot. Bonds5

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

1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2764919) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2764919
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S
InChIInChI=1S/C17H16N4OS/c1-2-10-21-15(18-19-17(21)23)14-9-6-11-20(16(14)22)12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2,(H,19,23)
InChIKeyPFZIBZCJSVFLGE-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'}

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

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Launch Full Analysis

Related Compounds

3-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(2,4-dichlorobenzyl)-2(1H)-pyridinone
CID 2764893
1-(2,4-dichlorobenzyl)-3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-2(1H)-pyridinone
CID 2764891
3-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(4-chlorobenzyl)-2(1H)-pyridinone
CID 2766629
3-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(3-chlorobenzyl)-2(1H)-pyridinone
CID 1473304
1-benzyl-3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-2(1H)-pyridinone
CID 1476989
3-(4-benzyl-5-sulanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 2796456
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 24540084
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25403084
5-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-benzyl-2(1H)-pyridinone
CID 2764912
3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CID 2764882
5-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CID 2766586
5-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CID 2766600

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 2764919) is 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is C=CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S.
What is the InChIKey of 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is PFZIBZCJSVFLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-2-10-21-15(18-19-17(21)23)14-9-6-11-20(16(14)22)12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2,(H,19,23).
What are the key properties of 1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-benzyl-3-(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-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2764919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).