4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide

C19H23N5O4S2 — CID 45354810

IUPAC4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
SMILESC=CCn1c(SC(C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N5O4S2/c1-3-9-24-17(14-8-10-30(27,28)11-14)22-23-19(24)29-12(2)18(26)21-15-6-4-13(5-7-15)16(20)25/h3-7,12,14H,1,8-11H2,2H3,(H2,20,25)(H,21,26)
InChIKeyVZIBPJLTESCTLI-UHFFFAOYSA-N
MW449.56 g/mol
LogP1.58
Rot. Bonds8

About 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide

4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide (PubChem CID 45354810) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
PubChem CID45354810
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC Name4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
SMILESC=CCn1c(SC(C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N5O4S2/c1-3-9-24-17(14-8-10-30(27,28)11-14)22-23-19(24)29-12(2)18(26)21-15-6-4-13(5-7-15)16(20)25/h3-7,12,14H,1,8-11H2,2H3,(H2,20,25)(H,21,26)
InChIKeyVZIBPJLTESCTLI-UHFFFAOYSA-N
XLogP1.58
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25491614
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43018160
N-(2-bromo-4-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558706
N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558708
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16502682
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 40701987
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912
4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 45354657
4-[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 4779787
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 40701991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?
The IUPAC name of 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide (CID 45354810) is 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide.
What is the SMILES notation for 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?
The canonical SMILES for 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide is C=CCn1c(SC(C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?
The InChIKey is VZIBPJLTESCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-3-9-24-17(14-8-10-30(27,28)11-14)22-23-19(24)29-12(2)18(26)21-15-6-4-13(5-7-15)16(20)25/h3-7,12,14H,1,8-11H2,2H3,(H2,20,25)(H,21,26).
What are the key properties of 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?
4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide has a molecular weight of 449.56 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide is sourced from PubChem (CID 45354810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).