2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate

C11H12BrN3O4S — CID 59175813

IUPAC2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1ncn(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H12BrN3O4S/c1-20(17,18)19-7-6-15-11(16)14(8-13-15)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyFDQSXJDJOILJOL-UHFFFAOYSA-N
MW362.21 g/mol
LogP0.77
Rot. Bonds5

About 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate

2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate (PubChem CID 59175813) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate
PubChem CID59175813
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Name2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1ncn(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H12BrN3O4S/c1-20(17,18)19-7-6-15-11(16)14(8-13-15)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyFDQSXJDJOILJOL-UHFFFAOYSA-N
XLogP0.77
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate (CID 59175813) is 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1ncn(-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The InChIKey is FDQSXJDJOILJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-20(17,18)19-7-6-15-11(16)14(8-13-15)10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate?
2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate has a molecular weight of 362.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 59175813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).