2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide

C7H15N5O2S — CID 114385025

IUPAC2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
SMILESCn1cnnc1CCNCCS(N)(=O)=O
InChIInChI=1S/C7H15N5O2S/c1-12-6-10-11-7(12)2-3-9-4-5-15(8,13)14/h6,9H,2-5H2,1H3,(H2,8,13,14)
InChIKeyBFHOWQQIIXEMRS-UHFFFAOYSA-N
MW233.30 g/mol
LogP-1.76
Rot. Bonds6

About 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide

2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide (PubChem CID 114385025) has the molecular formula C7H15N5O2S and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
PubChem CID114385025
Molecular FormulaC7H15N5O2S
Molecular Weight233.30 g/mol
Exact Mass233.09
IUPAC Name2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
SMILESCn1cnnc1CCNCCS(N)(=O)=O
InChIInChI=1S/C7H15N5O2S/c1-12-6-10-11-7(12)2-3-9-4-5-15(8,13)14/h6,9H,2-5H2,1H3,(H2,8,13,14)
InChIKeyBFHOWQQIIXEMRS-UHFFFAOYSA-N
XLogP-1.76
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
CID 129617380
N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 164639266
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 164639361
Lithium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
CID 58862720
3-(3-Ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
CID 58862721
Sodium 3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonate
CID 59296863
N-tert-butyl-N-[2-(4-tert-butyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 70799863
2-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
CID 145735351
N-tert-butyl-N-[2-(4-tert-butyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide;methane
CID 160185134
1-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
CID 21422057
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-2-sulfonamide
CID 47371821
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanesulfonamide
CID 47371822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide?
The IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide (CID 114385025) is 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide.
What is the SMILES notation for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide?
The canonical SMILES for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide is Cn1cnnc1CCNCCS(N)(=O)=O.
What is the InChIKey of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide?
The InChIKey is BFHOWQQIIXEMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O2S/c1-12-6-10-11-7(12)2-3-9-4-5-15(8,13)14/h6,9H,2-5H2,1H3,(H2,8,13,14).
What are the key properties of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide?
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide has a molecular weight of 233.30 g/mol, XLogP of -1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide is sourced from PubChem (CID 114385025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).