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

C8H17N5O2S — CID 106283726

IUPAC3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c1-7(8-10-6-11-12-8)13-16(14,15)5-3-4-9-2/h6-7,9,13H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyHKJNIMISGRGKPC-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.61
Rot. Bonds7

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

3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide (PubChem CID 106283726) has the molecular formula C8H17N5O2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
PubChem CID106283726
Molecular FormulaC8H17N5O2S
Molecular Weight247.32 g/mol
Exact Mass247.11
IUPAC Name3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c1-7(8-10-6-11-12-8)13-16(14,15)5-3-4-9-2/h6-7,9,13H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyHKJNIMISGRGKPC-UHFFFAOYSA-N
XLogP-0.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 103885469
2-hydroxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 106281568
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]butanoate
CID 103943303
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
5-[2-(methylamino)ethyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106283970
1-cyclohexyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 103885456
5-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283763
N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
CID 106049535
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
2-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanesulfonamide
CID 106215347
1-(propylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-2-sulfonamide
CID 114168215
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide (CID 106283726) is 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide is CNCCCS(=O)(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
The InChIKey is HKJNIMISGRGKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O2S/c1-7(8-10-6-11-12-8)13-16(14,15)5-3-4-9-2/h6-7,9,13H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide?
3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 106283726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).