4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C13H15BrN4O2S2 — CID 3731075

IUPAC4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC
InChIInChI=1S/C13H15BrN4O2S2/c1-3-8-18-12(16-17-13(18)21-2)9-15-22(19,20)11-6-4-10(14)5-7-11/h3-7,15H,1,8-9H2,2H3
InChIKeyHXNKCPLXRDIHPM-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.43
Rot. Bonds7

About 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 3731075) has the molecular formula C13H15BrN4O2S2 and a molecular weight of 403.33 g/mol. Its IUPAC name is 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID3731075
Molecular FormulaC13H15BrN4O2S2
Molecular Weight403.33 g/mol
Exact Mass401.98
IUPAC Name4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC
InChIInChI=1S/C13H15BrN4O2S2/c1-3-8-18-12(16-17-13(18)21-2)9-15-22(19,20)11-6-4-10(14)5-7-11/h3-7,15H,1,8-9H2,2H3
InChIKeyHXNKCPLXRDIHPM-UHFFFAOYSA-N
XLogP2.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 3731075) is 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC.
What is the InChIKey of 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is HXNKCPLXRDIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S2/c1-3-8-18-12(16-17-13(18)21-2)9-15-22(19,20)11-6-4-10(14)5-7-11/h3-7,15H,1,8-9H2,2H3.
What are the key properties of 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 403.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3731075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).