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

C11H15N5O2S — CID 79889488

IUPAC3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C11H15N5O2S/c1-7-3-9(12)8(2)10(4-7)19(17,18)15-5-11-13-6-14-16-11/h3-4,6,15H,5,12H2,1-2H3,(H,13,14,16)
InChIKeyJHWVJIVVOSRYFC-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.48
Rot. Bonds4

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

3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 79889488) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID79889488
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C11H15N5O2S/c1-7-3-9(12)8(2)10(4-7)19(17,18)15-5-11-13-6-14-16-11/h3-4,6,15H,5,12H2,1-2H3,(H,13,14,16)
InChIKeyJHWVJIVVOSRYFC-UHFFFAOYSA-N
XLogP0.48
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
3-amino-2,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 79888991
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013548
3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
CID 107213362
3-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79884887
2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 106006813

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 79889488) is 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is JHWVJIVVOSRYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-7-3-9(12)8(2)10(4-7)19(17,18)15-5-11-13-6-14-16-11/h3-4,6,15H,5,12H2,1-2H3,(H,13,14,16).
What are the key properties of 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 79889488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).