2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

C12H13N3O3S — CID 63903667

IUPAC2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H13N3O3S/c13-10-4-2-1-3-9(10)11-14-12(18-15-11)8-5-6-19(16,17)7-8/h1-4,8H,5-7,13H2
InChIKeyWJQYRXMZWMMPRU-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.22
Rot. Bonds2

About 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 63903667) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID63903667
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H13N3O3S/c13-10-4-2-1-3-9(10)11-14-12(18-15-11)8-5-6-19(16,17)7-8/h1-4,8H,5-7,13H2
InChIKeyWJQYRXMZWMMPRU-UHFFFAOYSA-N
XLogP1.22
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 71980978
2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline
CID 79884910
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 63904992
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 126840136
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 115335954
2-(1,1-dioxothian-4-yl)aniline
CID 105483189
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 60811920
4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 62716116

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline (CID 63903667) is 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccccc1-c1noc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is WJQYRXMZWMMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-10-4-2-1-3-9(10)11-14-12(18-15-11)8-5-6-19(16,17)7-8/h1-4,8H,5-7,13H2.
What are the key properties of 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 279.32 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 63903667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).