3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide

C7H14N4O3S — CID 63290511

IUPAC3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O3S/c1-14-3-2-4-15(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11)
InChIKeyBCGAVFQFZMYIDK-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.74
Rot. Bonds7

About 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide

3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (PubChem CID 63290511) has the molecular formula C7H14N4O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
PubChem CID63290511
Molecular FormulaC7H14N4O3S
Molecular Weight234.28 g/mol
Exact Mass234.08
IUPAC Name3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O3S/c1-14-3-2-4-15(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11)
InChIKeyBCGAVFQFZMYIDK-UHFFFAOYSA-N
XLogP-0.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (CID 63290511) is 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is COCCCS(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The InChIKey is BCGAVFQFZMYIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O3S/c1-14-3-2-4-15(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11).
What are the key properties of 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide has a molecular weight of 234.28 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 63290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).