(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol

C22H27N3O4S — CID 164624492

IUPAC(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
SMILESCOc1ccc([C@@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O4S/c1-14-21(30(27,28)18-10-8-17(9-11-18)22(3,4)5)23-24-25(14)19-13-16(15(2)26)7-12-20(19)29-6/h7-13,15,26H,1-6H3/t15-/m1/s1
InChIKeyUNSUWAXGWVJBJU-OAHLLOKOSA-N
MW429.54 g/mol
LogP3.77
Rot. Bonds5

About (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol

(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol (PubChem CID 164624492) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
PubChem CID164624492
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
SMILESCOc1ccc([C@@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O4S/c1-14-21(30(27,28)18-10-8-17(9-11-18)22(3,4)5)23-24-25(14)19-13-16(15(2)26)7-12-20(19)29-6/h7-13,15,26H,1-6H3/t15-/m1/s1
InChIKeyUNSUWAXGWVJBJU-OAHLLOKOSA-N
XLogP3.77
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
CID 130472405
1-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
CID 20865727
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
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
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
1-(4-bromo-2,5-dimethoxyphenyl)-4-(4-tert-butylphenyl)sulfonyl-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-methylphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-propan-2-ylphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-ethyl-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-fluoro-2,5-dimethoxyphenyl)-5-methyltriazole
CID 160917351
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole
CID 20865716

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol?
The IUPAC name of (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol (CID 164624492) is (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol?
The canonical SMILES for (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol is COc1ccc([C@@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol?
The InChIKey is UNSUWAXGWVJBJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-21(30(27,28)18-10-8-17(9-11-18)22(3,4)5)23-24-25(14)19-13-16(15(2)26)7-12-20(19)29-6/h7-13,15,26H,1-6H3/t15-/m1/s1.
What are the key properties of (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol?
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol has a molecular weight of 429.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol is sourced from PubChem (CID 164624492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).