4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide

C11H15N5O3S2 — CID 61468859

IUPAC4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(N)nnc1SCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H15N5O3S2/c1-16-10(12)14-15-11(16)20-7-6-19-8-2-4-9(5-3-8)21(13,17)18/h2-5H,6-7H2,1H3,(H2,12,14)(H2,13,17,18)
InChIKeyJBPHKFBVOTXYMO-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.22
Rot. Bonds6

About 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide

4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide (PubChem CID 61468859) has the molecular formula C11H15N5O3S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
PubChem CID61468859
Molecular FormulaC11H15N5O3S2
Molecular Weight329.41 g/mol
Exact Mass329.06
IUPAC Name4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(N)nnc1SCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H15N5O3S2/c1-16-10(12)14-15-11(16)20-7-6-19-8-2-4-9(5-3-8)21(13,17)18/h2-5H,6-7H2,1H3,(H2,12,14)(H2,13,17,18)
InChIKeyJBPHKFBVOTXYMO-UHFFFAOYSA-N
XLogP0.22
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158236
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 55399909
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
4-[2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418416
3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
CID 63590298
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
CID 7481485
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide (CID 61468859) is 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide is Cn1c(N)nnc1SCCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The InChIKey is JBPHKFBVOTXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S2/c1-16-10(12)14-15-11(16)20-7-6-19-8-2-4-9(5-3-8)21(13,17)18/h2-5H,6-7H2,1H3,(H2,12,14)(H2,13,17,18).
What are the key properties of 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide has a molecular weight of 329.41 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 61468859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).