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

C9H18N4O3S — CID 131901484

IUPACN-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nncn1CCCOC
InChIInChI=1S/C9H18N4O3S/c1-3-17(14,15)11-7-9-12-10-8-13(9)5-4-6-16-2/h8,11H,3-7H2,1-2H3
InChIKeyMUMSNLLTPDVJQG-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.25
Rot. Bonds8

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

N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (PubChem CID 131901484) has the molecular formula C9H18N4O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
PubChem CID131901484
Molecular FormulaC9H18N4O3S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC NameN-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nncn1CCCOC
InChIInChI=1S/C9H18N4O3S/c1-3-17(14,15)11-7-9-12-10-8-13(9)5-4-6-16-2/h8,11H,3-7H2,1-2H3
InChIKeyMUMSNLLTPDVJQG-UHFFFAOYSA-N
XLogP-0.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.25
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

1-(4-fluorophenyl)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 131919964
1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 98013965
2-methoxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 131938285
4-methoxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2,3,6-trimethylbenzenesulfonamide
CID 131951972
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131913113
1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 131938862
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 91785470
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylpyrimidin-2-amine
CID 72842483
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methylpyrazin-2-amine
CID 134709049
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 125154769
3-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393588
4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
CID 72853296

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (CID 131901484) is N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1nncn1CCCOC.
What is the InChIKey of N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The InChIKey is MUMSNLLTPDVJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S/c1-3-17(14,15)11-7-9-12-10-8-13(9)5-4-6-16-2/h8,11H,3-7H2,1-2H3.
What are the key properties of N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide has a molecular weight of 262.33 g/mol, XLogP of -0.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 131901484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).