3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H13N5O3S — CID 61111745

IUPAC3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1N
InChIInChI=1S/C10H13N5O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15)
InChIKeyLZUHNUPJPNSNCP-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.13
Rot. Bonds5

About 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61111745) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID61111745
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1N
InChIInChI=1S/C10H13N5O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15)
InChIKeyLZUHNUPJPNSNCP-UHFFFAOYSA-N
XLogP-0.13
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61280992
4-amino-3-methoxy-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
CID 81438616
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
3-amino-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61125479
3-amino-4-methoxy-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 104617179
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 61111745) is 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is LZUHNUPJPNSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15).
What are the key properties of 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61111745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).