2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

C9H15N5O3S — CID 61125953

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESNc1ncn(CC(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O3S/c10-9-12-6-14(13-9)4-8(15)11-3-7-1-2-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,11,15)
InChIKeyXWMVTJIDDDJORG-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.59
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (PubChem CID 61125953) 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)methyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
PubChem CID61125953
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)methyl]acetamide
SMILESNc1ncn(CC(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O3S/c10-9-12-6-14(13-9)4-8(15)11-3-7-1-2-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,11,15)
InChIKeyXWMVTJIDDDJORG-UHFFFAOYSA-N
XLogP-1.59
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
CID 45216862
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47157025
N-(1,1-dioxothiolan-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 53529437
N-(1,1-dioxothiolan-3-yl)-2-(tetrazol-1-yl)acetamide
CID 45148250
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47162051
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-4-yl)acetamide
CID 54901620
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-(2-methylsulfonylethyl)acetamide
CID 61016534
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-sulfamoylethyl)acetamide
CID 61016737
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (CID 61125953) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is Nc1ncn(CC(=O)NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The InChIKey is XWMVTJIDDDJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c10-9-12-6-14(13-9)4-8(15)11-3-7-1-2-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,11,15).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide has a molecular weight of 273.32 g/mol, XLogP of -1.59, 4 rotatable bonds, 2 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)methyl]acetamide is sourced from PubChem (CID 61125953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).