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

C8H16N4O3S — CID 64518419

IUPAC3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-12(6-8-9-7-10-11-8)16(13,14)5-3-4-15-2/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyNHKUWSHDUMUXFH-UHFFFAOYSA-N
MW248.31 g/mol
LogP-0.40
Rot. Bonds7

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

3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (PubChem CID 64518419) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
PubChem CID64518419
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-12(6-8-9-7-10-11-8)16(13,14)5-3-4-15-2/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyNHKUWSHDUMUXFH-UHFFFAOYSA-N
XLogP-0.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (CID 64518419) is 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is COCCCS(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The InChIKey is NHKUWSHDUMUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-12(6-8-9-7-10-11-8)16(13,14)5-3-4-15-2/h7H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide has a molecular weight of 248.31 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 64518419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).