5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride

C11H12ClN3O3S — CID 113366224

IUPAC5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC(c1ccccc1)c1nnc(S(=O)(=O)Cl)n1C
InChIInChI=1S/C11H12ClN3O3S/c1-15-10(13-14-11(15)19(12,16)17)9(18-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyPAKMNDYDCPUWGG-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.48
Rot. Bonds4

About 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride

5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366224) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366224
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC Name5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC(c1ccccc1)c1nnc(S(=O)(=O)Cl)n1C
InChIInChI=1S/C11H12ClN3O3S/c1-15-10(13-14-11(15)19(12,16)17)9(18-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyPAKMNDYDCPUWGG-UHFFFAOYSA-N
XLogP1.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (CID 113366224) is 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride is COC(c1ccccc1)c1nnc(S(=O)(=O)Cl)n1C.
What is the InChIKey of 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is PAKMNDYDCPUWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-15-10(13-14-11(15)19(12,16)17)9(18-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 301.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methoxy(phenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).