N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide

C10H19N5O3S — CID 104818490

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C10H19N5O3S/c1-2-18-10-11-9(12-13-10)14-19(16,17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,11,12,13,14)
InChIKeyGSTGNCXNEMEHNX-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.74
Rot. Bonds5

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide (PubChem CID 104818490) has the molecular formula C10H19N5O3S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
PubChem CID104818490
Molecular FormulaC10H19N5O3S
Molecular Weight289.36 g/mol
Exact Mass289.12
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C10H19N5O3S/c1-2-18-10-11-9(12-13-10)14-19(16,17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,11,12,13,14)
InChIKeyGSTGNCXNEMEHNX-UHFFFAOYSA-N
XLogP0.74
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide (CID 104818490) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide is CCOc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The InChIKey is GSTGNCXNEMEHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O3S/c1-2-18-10-11-9(12-13-10)14-19(16,17)15-7-5-3-4-6-8-15/h2-8H2,1H3,(H2,11,12,13,14).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide has a molecular weight of 289.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide is sourced from PubChem (CID 104818490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).