1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride

C11H12ClN3O4S — CID 169248208

IUPAC1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
SMILESCOc1ccc(OC)c(-n2nnc(S(=O)(=O)Cl)c2C)c1
InChIInChI=1S/C11H12ClN3O4S/c1-7-11(20(12,16)17)13-14-15(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3
InChIKeyOMQYUNYTHOERQJ-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.52
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride

1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride (PubChem CID 169248208) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
PubChem CID169248208
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
SMILESCOc1ccc(OC)c(-n2nnc(S(=O)(=O)Cl)c2C)c1
InChIInChI=1S/C11H12ClN3O4S/c1-7-11(20(12,16)17)13-14-15(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3
InChIKeyOMQYUNYTHOERQJ-UHFFFAOYSA-N
XLogP1.52
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
1-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
CID 161011216
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
1-(2,5-dimethoxyphenyl)-5-methylpyrazol-4-amine
CID 82466679
5-(chloromethyl)-1-(2,5-dimethoxyphenyl)tetrazole
CID 43134747
3-tert-butyl-6-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]sulfonyl-2-methylphenol;4-(4-tert-butyl-3-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole;2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]benzene-1,4-diol;bis(2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol);3-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol
CID 159958951

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride (CID 169248208) is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride is COc1ccc(OC)c(-n2nnc(S(=O)(=O)Cl)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride?
The InChIKey is OMQYUNYTHOERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-7-11(20(12,16)17)13-14-15(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride?
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride has a molecular weight of 317.75 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride is sourced from PubChem (CID 169248208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).