2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide

C8H16N4O3S — CID 64529875

IUPAC2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-15-5-6-16(13,14)11-4-2-3-8-9-7-10-12-8/h7,11H,2-6H2,1H3,(H,9,10,12)
InChIKeyMOLSPDUYIGXHSC-UHFFFAOYSA-N
MW248.31 g/mol
LogP-0.70
Rot. Bonds8

About 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide

2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide (PubChem CID 64529875) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
PubChem CID64529875
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-15-5-6-16(13,14)11-4-2-3-8-9-7-10-12-8/h7,11H,2-6H2,1H3,(H,9,10,12)
InChIKeyMOLSPDUYIGXHSC-UHFFFAOYSA-N
XLogP-0.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-0.70
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 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide (CID 64529875) is 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide is COCCS(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide?
The InChIKey is MOLSPDUYIGXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-15-5-6-16(13,14)11-4-2-3-8-9-7-10-12-8/h7,11H,2-6H2,1H3,(H,9,10,12).
What are the key properties of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide?
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide has a molecular weight of 248.31 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide is sourced from PubChem (CID 64529875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).