2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

C15H16N4O3S — CID 86284834

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESO=C(CC1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19)
InChIKeyHSOIXMAWUUBKFJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.04
Rot. Bonds5

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (PubChem CID 86284834) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
PubChem CID86284834
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESO=C(CC1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19)
InChIKeyHSOIXMAWUUBKFJ-UHFFFAOYSA-N
XLogP1.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2424615
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 2601875
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997187
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5139159
N-benzyl-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 974983
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893136
N-cyclohexyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2224760
2-[(5-Phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3299041
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 5133548
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5191238
N-hydroxy-2-methyl-2-methylsulfonyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanamide
CID 71458748
N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2109903

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (CID 86284834) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is O=C(CC1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The InChIKey is HSOIXMAWUUBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19).
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide has a molecular weight of 332.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is sourced from PubChem (CID 86284834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).