4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole

C20H23N3O3S — CID 20865731

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H23N3O3S/c1-14-19(21-22-23(14)17-8-6-7-9-18(17)26-5)27(24,25)16-12-10-15(11-13-16)20(2,3)4/h6-13H,1-5H3
InChIKeyNMYJDIHSRSZBDZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.71
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole

4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole (PubChem CID 20865731) 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-methoxyphenyl)-5-methyltriazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole
PubChem CID20865731
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H23N3O3S/c1-14-19(21-22-23(14)17-8-6-7-9-18(17)26-5)27(24,25)16-12-10-15(11-13-16)20(2,3)4/h6-13H,1-5H3
InChIKeyNMYJDIHSRSZBDZ-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-methoxyphenyl)-5-methyltriazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole (CID 20865731) is 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole is COc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole?
The InChIKey is NMYJDIHSRSZBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-19(21-22-23(14)17-8-6-7-9-18(17)26-5)27(24,25)16-12-10-15(11-13-16)20(2,3)4/h6-13H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole?
4-(4-tert-butylphenyl)sulfonyl-1-(2-methoxyphenyl)-5-methyltriazole 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-methoxyphenyl)-5-methyltriazole is sourced from PubChem (CID 20865731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).