3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C10H20N4O2S — CID 65092737

IUPAC3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCc1nncn1C
InChIInChI=1S/C10H20N4O2S/c1-3-17(15,16)8-4-6-11-7-5-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3
InChIKeyFCNMABSOPWHJQJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.23
Rot. Bonds8

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

3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 65092737) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID65092737
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCc1nncn1C
InChIInChI=1S/C10H20N4O2S/c1-3-17(15,16)8-4-6-11-7-5-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3
InChIKeyFCNMABSOPWHJQJ-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
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

2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
CID 114385025
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106064153
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
N',N'-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 63332293
N-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 63332608
N-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55201136
ethyl 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332702
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butan-2-ol
CID 79355147
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 65092737) is 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCS(=O)(=O)CCCNCCc1nncn1C.
What is the InChIKey of 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is FCNMABSOPWHJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-3-17(15,16)8-4-6-11-7-5-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 260.36 g/mol, XLogP of -0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65092737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).