2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone

C14H15N3O3S — CID 105131213

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1cnnn1-c1ccccc1
InChIInChI=1S/C14H15N3O3S/c18-14(8-11-6-7-21(19,20)10-11)13-9-15-16-17(13)12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2
InChIKeyGKQGYMVEFWIUDJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone (PubChem CID 105131213) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
PubChem CID105131213
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1cnnn1-c1ccccc1
InChIInChI=1S/C14H15N3O3S/c18-14(8-11-6-7-21(19,20)10-11)13-9-15-16-17(13)12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2
InChIKeyGKQGYMVEFWIUDJ-UHFFFAOYSA-N
XLogP1.27
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
3-(oxolan-2-yl)-1-(3-phenyltriazol-4-yl)propan-1-one
CID 115806425
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114686222
(1-aminocyclopentyl)-(3-phenyltriazol-4-yl)methanone
CID 114691891
2-cyclobutyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331768
(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone
CID 114686100
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
N-[(1R,3R)-3-aminocyclopentyl]-3-phenyltriazole-4-carboxamide;hydrochloride
CID 154887189
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone (CID 105131213) is 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)c1cnnn1-c1ccccc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The InChIKey is GKQGYMVEFWIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(8-11-6-7-21(19,20)10-11)13-9-15-16-17(13)12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone has a molecular weight of 305.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 105131213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).