N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide

C7H12N4O5S2 — CID 83096293

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C7H12N4O5S2/c1-16-7-8-6(9-10-7)11-18(14,15)5-2-3-17(12,13)4-5/h5H,2-4H2,1H3,(H2,8,9,10,11)
InChIKeyXGJKSYLTSWDFMJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.26
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide (PubChem CID 83096293) has the molecular formula C7H12N4O5S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide
PubChem CID83096293
Molecular FormulaC7H12N4O5S2
Molecular Weight296.33 g/mol
Exact Mass296.02
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C7H12N4O5S2/c1-16-7-8-6(9-10-7)11-18(14,15)5-2-3-17(12,13)4-5/h5H,2-4H2,1H3,(H2,8,9,10,11)
InChIKeyXGJKSYLTSWDFMJ-UHFFFAOYSA-N
XLogP-1.26
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide (CID 83096293) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide is COc1n[nH]c(NS(=O)(=O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is XGJKSYLTSWDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O5S2/c1-16-7-8-6(9-10-7)11-18(14,15)5-2-3-17(12,13)4-5/h5H,2-4H2,1H3,(H2,8,9,10,11).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 296.33 g/mol, XLogP of -1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 83096293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).