5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride

C16H13Cl2N3O5S — CID 59766891

IUPAC5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride
SMILESCOc1cc(OC)c(S(=O)(=O)Cl)cc1-c1n[nH]c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C16H13Cl2N3O5S/c1-25-12-8-13(26-2)14(27(18,23)24)7-9(12)15-19-20-16(22)21(15)11-6-4-3-5-10(11)17/h3-8H,1-2H3,(H,20,22)
InChIKeyHDRXHRRJPFGDMQ-UHFFFAOYSA-N
MW430.27 g/mol
LogP2.83
Rot. Bonds5

About 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride

5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride (PubChem CID 59766891) has the molecular formula C16H13Cl2N3O5S and a molecular weight of 430.27 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride
PubChem CID59766891
Molecular FormulaC16H13Cl2N3O5S
Molecular Weight430.27 g/mol
Exact Mass429.00
IUPAC Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride
SMILESCOc1cc(OC)c(S(=O)(=O)Cl)cc1-c1n[nH]c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C16H13Cl2N3O5S/c1-25-12-8-13(26-2)14(27(18,23)24)7-9(12)15-19-20-16(22)21(15)11-6-4-3-5-10(11)17/h3-8H,1-2H3,(H,20,22)
InChIKeyHDRXHRRJPFGDMQ-UHFFFAOYSA-N
XLogP2.83
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride?
The IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride (CID 59766891) is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride?
The canonical SMILES for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride is COc1cc(OC)c(S(=O)(=O)Cl)cc1-c1n[nH]c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride?
The InChIKey is HDRXHRRJPFGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5S/c1-25-12-8-13(26-2)14(27(18,23)24)7-9(12)15-19-20-16(22)21(15)11-6-4-3-5-10(11)17/h3-8H,1-2H3,(H,20,22).
What are the key properties of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride?
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride has a molecular weight of 430.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride is sourced from PubChem (CID 59766891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).