1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone

C9H12N4O3S — CID 122273331

IUPAC1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C9H12N4O3S/c14-9(3-12-6-10-5-11-12)13-2-8-1-7(13)4-17(8,15)16/h5-8H,1-4H2
InChIKeyKSHOGLYTKUQUHZ-UHFFFAOYSA-N
MW256.29 g/mol
LogP-1.32
Rot. Bonds2

About 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 122273331) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID122273331
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C9H12N4O3S/c14-9(3-12-6-10-5-11-12)13-2-8-1-7(13)4-17(8,15)16/h5-8H,1-4H2
InChIKeyKSHOGLYTKUQUHZ-UHFFFAOYSA-N
XLogP-1.32
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-4-yl)acetamide
CID 54901620
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 56254006
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 61015791
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61111482
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 61113424
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide
CID 61114222
1-[2-(1,2,4-Triazol-1-yl)acetyl]piperidine-3-sulfonamide
CID 61128287
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide
CID 63924467
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143017
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143024
2-Ethylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143025

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 122273331) is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is KSHOGLYTKUQUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c14-9(3-12-6-10-5-11-12)13-2-8-1-7(13)4-17(8,15)16/h5-8H,1-4H2.
What are the key properties of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 256.29 g/mol, XLogP of -1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122273331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).