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

C11H19N5O4S — CID 61139008

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O4S/c1-20-4-3-16(9-2-5-21(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyABXFAPUREGSGIE-UHFFFAOYSA-N
MW317.37 g/mol
LogP-1.48
Rot. Bonds6

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

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 61139008) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
PubChem CID61139008
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O4S/c1-20-4-3-16(9-2-5-21(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h8-9H,2-7H2,1H3,(H2,12,14)
InChIKeyABXFAPUREGSGIE-UHFFFAOYSA-N
XLogP-1.48
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
CID 60845211
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736
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-methyl-N-(thiolan-3-yl)acetamide
CID 61017012
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)acetamide
CID 61105623
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)-N-(thiolan-3-yl)acetamide
CID 61106237
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
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide
CID 80369064
2-(3-Amino-1,2,4-triazol-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882210

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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide (CID 61139008) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide is COCCN(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-(2-methoxyethyl)acetamide?
The InChIKey is ABXFAPUREGSGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-20-4-3-16(9-2-5-21(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h8-9H,2-7H2,1H3,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 317.37 g/mol, XLogP of -1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 61139008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).