3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

C8H13N5O3S — CID 55114905

IUPAC3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-3-5-1-2-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyNGIPSMFIFXUFLD-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.45
Rot. Bonds3

About 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55114905) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID55114905
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-3-5-1-2-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyNGIPSMFIFXUFLD-UHFFFAOYSA-N
XLogP-1.45
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide (CID 55114905) is 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NGIPSMFIFXUFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c9-8-11-6(12-13-8)7(14)10-3-5-1-2-17(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13).
What are the key properties of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 259.29 g/mol, XLogP of -1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55114905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).