N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine

C10H20N4O2S — CID 114170835

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1nncn1CC
InChIInChI=1S/C10H20N4O2S/c1-3-6-17(15,16)7-5-11-8-10-13-12-9-14(10)4-2/h9,11H,3-8H2,1-2H3
InChIKeyWNZCQLSGRDOBHX-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.21
Rot. Bonds8

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine (PubChem CID 114170835) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine
PubChem CID114170835
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1nncn1CC
InChIInChI=1S/C10H20N4O2S/c1-3-6-17(15,16)7-5-11-8-10-13-12-9-14(10)4-2/h9,11H,3-8H2,1-2H3
InChIKeyWNZCQLSGRDOBHX-UHFFFAOYSA-N
XLogP0.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 106301790
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106302869
tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate
CID 107094646
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
2-propylsulfonyl-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895805
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106302883
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106302950
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(methylamino)propane-2-sulfonamide
CID 106304410
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 106302521
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 106302763

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine (CID 114170835) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1nncn1CC.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine?
The InChIKey is WNZCQLSGRDOBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-3-6-17(15,16)7-5-11-8-10-13-12-9-14(10)4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine has a molecular weight of 260.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 114170835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).