3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide

C8H16N4O3S — CID 103885469

IUPAC3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-7(8-9-6-10-11-8)12-16(13,14)5-3-4-15-2/h6-7,12H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyBBCMFEXVSOMSRH-UHFFFAOYSA-N
MW248.31 g/mol
LogP-0.18
Rot. Bonds7

About 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide

3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide (PubChem CID 103885469) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
PubChem CID103885469
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H16N4O3S/c1-7(8-9-6-10-11-8)12-16(13,14)5-3-4-15-2/h6-7,12H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyBBCMFEXVSOMSRH-UHFFFAOYSA-N
XLogP-0.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-0.18
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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Related Compounds

3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 106283726
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]butanoate
CID 103943303
2-hydroxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 106281568
1-cyclohexyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 103885456
1-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-2-amine
CID 106282082
N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 55171538
1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106283168
propan-2-yl N-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]carbamate
CID 114167984
2-(2-methoxyethylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725849
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-1-sulfonamide
CID 113345805
2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943250

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide (CID 103885469) is 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide is COCCCS(=O)(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The InChIKey is BBCMFEXVSOMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-7(8-9-6-10-11-8)12-16(13,14)5-3-4-15-2/h6-7,12H,3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide has a molecular weight of 248.31 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 103885469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).