N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide

C9H16N4O3S — CID 64518227

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16N4O3S/c1-13(6-9-10-7-11-12-9)17(14,15)8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,10,11,12)
InChIKeyFLFTVWYXBUZGHN-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.25
Rot. Bonds4

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide (PubChem CID 64518227) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide
PubChem CID64518227
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16N4O3S/c1-13(6-9-10-7-11-12-9)17(14,15)8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,10,11,12)
InChIKeyFLFTVWYXBUZGHN-UHFFFAOYSA-N
XLogP-0.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide (CID 64518227) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide?
The InChIKey is FLFTVWYXBUZGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-13(6-9-10-7-11-12-9)17(14,15)8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,10,11,12).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide has a molecular weight of 260.32 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-sulfonamide is sourced from PubChem (CID 64518227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).