N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide

C8H12N4O3S — CID 112733233

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
SMILESCC1(NC(=O)c2cn[nH]n2)CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O3S/c1-8(2-3-16(14,15)5-8)10-7(13)6-4-9-12-11-6/h4H,2-3,5H2,1H3,(H,10,13)(H,9,11,12)
InChIKeyOJZHOBIAQDQESM-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.89
Rot. Bonds2

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide (PubChem CID 112733233) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
PubChem CID112733233
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
SMILESCC1(NC(=O)c2cn[nH]n2)CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O3S/c1-8(2-3-16(14,15)5-8)10-7(13)6-4-9-12-11-6/h4H,2-3,5H2,1H3,(H,10,13)(H,9,11,12)
InChIKeyOJZHOBIAQDQESM-UHFFFAOYSA-N
XLogP-0.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide (CID 112733233) is N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide is CC1(NC(=O)c2cn[nH]n2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide?
The InChIKey is OJZHOBIAQDQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-8(2-3-16(14,15)5-8)10-7(13)6-4-9-12-11-6/h4H,2-3,5H2,1H3,(H,10,13)(H,9,11,12).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide has a molecular weight of 244.28 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 112733233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).