4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole

C22H27N3O2S — CID 20865727

IUPAC4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
SMILESCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)17-7-11-19(12-8-17)25-16(3)21(23-24-25)28(26,27)20-13-9-18(10-14-20)22(4,5)6/h7-15H,1-6H3
InChIKeyTVKULTHUXHPABY-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.83
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole

4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole (PubChem CID 20865727) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
PubChem CID20865727
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
SMILESCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)17-7-11-19(12-8-17)25-16(3)21(23-24-25)28(26,27)20-13-9-18(10-14-20)22(4,5)6/h7-15H,1-6H3
InChIKeyTVKULTHUXHPABY-UHFFFAOYSA-N
XLogP4.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole (CID 20865727) is 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole is Cc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1ccc(C(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole?
The InChIKey is TVKULTHUXHPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(2)17-7-11-19(12-8-17)25-16(3)21(23-24-25)28(26,27)20-13-9-18(10-14-20)22(4,5)6/h7-15H,1-6H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole?
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole has a molecular weight of 397.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole is sourced from PubChem (CID 20865727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).