2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C9H15N5O3S — CID 61015791

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N5O3S/c1-13(7-2-3-18(16,17)5-7)8(15)4-14-6-11-9(10)12-14/h6-7H,2-5H2,1H3,(H2,10,12)
InChIKeyGSOFPNJAPDCKNJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.49
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 61015791) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID61015791
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N5O3S/c1-13(7-2-3-18(16,17)5-7)8(15)4-14-6-11-9(10)12-14/h6-7H,2-5H2,1H3,(H2,10,12)
InChIKeyGSOFPNJAPDCKNJ-UHFFFAOYSA-N
XLogP-1.49
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 61015791) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is GSOFPNJAPDCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-13(7-2-3-18(16,17)5-7)8(15)4-14-6-11-9(10)12-14/h6-7H,2-5H2,1H3,(H2,10,12).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 273.32 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 61015791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).