2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide

C23H26N4O3S2 — CID 24558661

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)c2cccc3ccccc23)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N4O3S2/c1-3-12-27-22(18-11-13-32(29,30)15-18)25-26-23(27)31-14-21(28)24-16(2)19-10-6-8-17-7-4-5-9-20(17)19/h3-10,16,18H,1,11-15H2,2H3,(H,24,28)
InChIKeyIPUQEMONDSSPSB-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.49
Rot. Bonds8

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide (PubChem CID 24558661) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
PubChem CID24558661
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)c2cccc3ccccc23)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N4O3S2/c1-3-12-27-22(18-11-13-32(29,30)15-18)25-26-23(27)31-14-21(28)24-16(2)19-10-6-8-17-7-4-5-9-20(17)19/h3-10,16,18H,1,11-15H2,2H3,(H,24,28)
InChIKeyIPUQEMONDSSPSB-UHFFFAOYSA-N
XLogP3.49
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24558660
N-(5-chloro-2-pyridinyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24599185
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45352925
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
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46659735
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 31873361
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 92799792
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 24558629

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide (CID 24558661) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide is C=CCn1c(SCC(=O)NC(C)c2cccc3ccccc23)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide?
The InChIKey is IPUQEMONDSSPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-3-12-27-22(18-11-13-32(29,30)15-18)25-26-23(27)31-14-21(28)24-16(2)19-10-6-8-17-7-4-5-9-20(17)19/h3-10,16,18H,1,11-15H2,2H3,(H,24,28).
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide?
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide has a molecular weight of 470.62 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide is sourced from PubChem (CID 24558661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).