5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

C10H8BrCl2N3O3S — CID 82910457

IUPAC5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCn1cnnc1COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H8BrCl2N3O3S/c1-16-5-14-15-9(16)4-19-10-7(12)2-6(11)3-8(10)20(13,17)18/h2-3,5H,4H2,1H3
InChIKeyUTYPSMGWQJOEIG-UHFFFAOYSA-N
MW401.07 g/mol
LogP2.74
Rot. Bonds4

About 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82910457) has the molecular formula C10H8BrCl2N3O3S and a molecular weight of 401.07 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
PubChem CID82910457
Molecular FormulaC10H8BrCl2N3O3S
Molecular Weight401.07 g/mol
Exact Mass398.88
IUPAC Name5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCn1cnnc1COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H8BrCl2N3O3S/c1-16-5-14-15-9(16)4-19-10-7(12)2-6(11)3-8(10)20(13,17)18/h2-3,5H,4H2,1H3
InChIKeyUTYPSMGWQJOEIG-UHFFFAOYSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (CID 82910457) is 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is Cn1cnnc1COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is UTYPSMGWQJOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2N3O3S/c1-16-5-14-15-9(16)4-19-10-7(12)2-6(11)3-8(10)20(13,17)18/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 401.07 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).