4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H14BrN5O2S — CID 64511359

IUPAC4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(N)c(Br)c2)n[nH]1
InChIInChI=1S/C11H14BrN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-10(13)9(12)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyAVOPRDQUKHFXRU-UHFFFAOYSA-N
MW360.24 g/mol
LogP1.28
Rot. Bonds4

About 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64511359) has the molecular formula C11H14BrN5O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64511359
Molecular FormulaC11H14BrN5O2S
Molecular Weight360.24 g/mol
Exact Mass359.01
IUPAC Name4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(N)c(Br)c2)n[nH]1
InChIInChI=1S/C11H14BrN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-10(13)9(12)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyAVOPRDQUKHFXRU-UHFFFAOYSA-N
XLogP1.28
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64511359) is 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(N)c(Br)c2)n[nH]1.
What is the InChIKey of 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is AVOPRDQUKHFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-10(13)9(12)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 360.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).