4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole

C20H23N3O3S — CID 130471924

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole
SMILESCOc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H23N3O3S/c1-14-6-11-18(26-5)17(12-14)23-13-19(21-22-23)27(24,25)16-9-7-15(8-10-16)20(2,3)4/h6-13H,1-5H3
InChIKeyNOBJPNQIXTZNJE-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.71
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole

4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole (PubChem CID 130471924) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole
PubChem CID130471924
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole
SMILESCOc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H23N3O3S/c1-14-6-11-18(26-5)17(12-14)23-13-19(21-22-23)27(24,25)16-9-7-15(8-10-16)20(2,3)4/h6-13H,1-5H3
InChIKeyNOBJPNQIXTZNJE-UHFFFAOYSA-N
XLogP3.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole (CID 130471924) is 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole is COc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole?
The InChIKey is NOBJPNQIXTZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-6-11-18(26-5)17(12-14)23-13-19(21-22-23)27(24,25)16-9-7-15(8-10-16)20(2,3)4/h6-13H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole?
4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole has a molecular weight of 385.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxy-5-methylphenyl)triazole is sourced from PubChem (CID 130471924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).