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

C9H17N5O3S — CID 83101280

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C9H17N5O3S/c1-17-9-10-8(11-12-9)13-18(15,16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,10,11,12,13)
InChIKeyXFGULZWNVSNIEP-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.35
Rot. Bonds4

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

N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide (PubChem CID 83101280) has the molecular formula C9H17N5O3S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
PubChem CID83101280
Molecular FormulaC9H17N5O3S
Molecular Weight275.33 g/mol
Exact Mass275.11
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C9H17N5O3S/c1-17-9-10-8(11-12-9)13-18(15,16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,10,11,12,13)
InChIKeyXFGULZWNVSNIEP-UHFFFAOYSA-N
XLogP0.35
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide (CID 83101280) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide is COc1n[nH]c(NS(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
The InChIKey is XFGULZWNVSNIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3S/c1-17-9-10-8(11-12-9)13-18(15,16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H2,10,11,12,13).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide has a molecular weight of 275.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)azepane-1-sulfonamide is sourced from PubChem (CID 83101280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).