4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C12H17N5O3S — CID 62056450

IUPAC4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCOc1cc(N)ccc1S(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H17N5O3S/c1-8(12-15-14-7-17(12)2)16-21(18,19)11-5-4-9(13)6-10(11)20-3/h4-8,16H,13H2,1-3H3
InChIKeyHDOXLIZNHFHERN-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.45
Rot. Bonds5

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

4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 62056450) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID62056450
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCOc1cc(N)ccc1S(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H17N5O3S/c1-8(12-15-14-7-17(12)2)16-21(18,19)11-5-4-9(13)6-10(11)20-3/h4-8,16H,13H2,1-3H3
InChIKeyHDOXLIZNHFHERN-UHFFFAOYSA-N
XLogP0.45
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 94638328
2-amino-5-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62119723
4-amino-2-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208333
4-amino-2-methoxy-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 43524291
2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106491710
4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62116978
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
4-amino-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 43533120
4-amino-2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65050020
4-amino-N-(dicyclopropylmethyl)-2-methoxybenzenesulfonamide
CID 61479238
4-amino-2-methoxy-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466272
2-(methylamino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 62145827

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 62056450) is 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is COc1cc(N)ccc1S(=O)(=O)NC(C)c1nncn1C.
What is the InChIKey of 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is HDOXLIZNHFHERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8(12-15-14-7-17(12)2)16-21(18,19)11-5-4-9(13)6-10(11)20-3/h4-8,16H,13H2,1-3H3.
What are the key properties of 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 62056450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).