1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole

C17H19N3O3S — CID 2222367

IUPAC1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole
SMILESCCCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C17H19N3O3S/c1-4-9-23-16-10-13(3)17(11-12(16)2)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyPUJBOHPWGTYXSW-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.07
Rot. Bonds5

About 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole

1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole (PubChem CID 2222367) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole
PubChem CID2222367
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole
SMILESCCCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C17H19N3O3S/c1-4-9-23-16-10-13(3)17(11-12(16)2)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyPUJBOHPWGTYXSW-UHFFFAOYSA-N
XLogP3.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
1-(4-Methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
CID 802795
1-(2-Methoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
CID 2921933
1-(4-Methoxy-3-methylphenyl)sulfonylbenzotriazole
CID 778076
1-(4-Methoxyphenyl)sulfonylbenzotriazole
CID 809743
1-(4-Ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole
CID 2238887
1-(4-Methoxynaphthalen-1-yl)sulfonylbenzotriazole
CID 3386887
[(2-Ethoxy-5-methylphenyl)sulfonyl]benzotriazole
CID 934686
1-((5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 738650
1-((2-methoxy-5-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 775528
1-(4-Butoxyphenyl)sulfonylbenzotriazole
CID 2059468
[(4-Methoxy-2-methylphenyl)sulfonyl]benzotriazole
CID 2921562

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole (CID 2222367) is 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole is CCCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C.
What is the InChIKey of 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole?
The InChIKey is PUJBOHPWGTYXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-9-23-16-10-13(3)17(11-12(16)2)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole?
1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole has a molecular weight of 345.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-propoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 2222367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).