3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide

C12H17N5O2S — CID 64547537

IUPAC3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCc1ncn[nH]1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N5O2S/c1-9(14-6-5-12-15-8-16-17-12)10-3-2-4-11(7-10)20(13,18)19/h2-4,7-9,14H,5-6H2,1H3,(H2,13,18,19)(H,15,16,17)
InChIKeyANNFFHLMYRGHNA-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.35
Rot. Bonds6

About 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide

3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide (PubChem CID 64547537) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide
PubChem CID64547537
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCc1ncn[nH]1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N5O2S/c1-9(14-6-5-12-15-8-16-17-12)10-3-2-4-11(7-10)20(13,18)19/h2-4,7-9,14H,5-6H2,1H3,(H2,13,18,19)(H,15,16,17)
InChIKeyANNFFHLMYRGHNA-UHFFFAOYSA-N
XLogP0.35
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide (CID 64547537) is 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide is CC(NCCc1ncn[nH]1)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide?
The InChIKey is ANNFFHLMYRGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9(14-6-5-12-15-8-16-17-12)10-3-2-4-11(7-10)20(13,18)19/h2-4,7-9,14H,5-6H2,1H3,(H2,13,18,19)(H,15,16,17).
What are the key properties of 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide?
3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 64547537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).