4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole

C24H29N3O4S — CID 130472405

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
SMILESC=C(C)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIInChI=1S/C24H29N3O4S/c1-15(2)19-13-22(31-8)20(14-21(19)30-7)27-16(3)23(25-26-27)32(28,29)18-11-9-17(10-12-18)24(4,5)6/h9-14H,1H2,2-8H3
InChIKeyDJWHXBYWGOIEAB-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.76
Rot. Bonds6

About 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole

4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole (PubChem CID 130472405) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
PubChem CID130472405
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
SMILESC=C(C)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIInChI=1S/C24H29N3O4S/c1-15(2)19-13-22(31-8)20(14-21(19)30-7)27-16(3)23(25-26-27)32(28,29)18-11-9-17(10-12-18)24(4,5)6/h9-14H,1H2,2-8H3
InChIKeyDJWHXBYWGOIEAB-UHFFFAOYSA-N
XLogP4.76
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
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
1-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
1-(4-bromo-5-chloro-2-methoxyphenyl)-4-(4-tert-butylphenyl)sulfonyl-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(5-chloro-4-ethyl-2-methoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(5-chloro-2-methoxy-4-methylphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4,5-dichloro-2-methoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-isocyano-2-methoxy-5-methylphenyl)-5-methyltriazole;1-[4-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-5-methoxy-2-methylphenyl]ethanone
CID 161332033
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
CID 20865727
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
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
1-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonyl-5-methyltriazole
CID 20865699
3-tert-butyl-6-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]sulfonyl-2-methylphenol;4-(4-tert-butyl-3-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole;2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]benzene-1,4-diol;bis(2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol);3-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol
CID 159958951

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole (CID 130472405) is 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole is C=C(C)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole?
The InChIKey is DJWHXBYWGOIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-15(2)19-13-22(31-8)20(14-21(19)30-7)27-16(3)23(25-26-27)32(28,29)18-11-9-17(10-12-18)24(4,5)6/h9-14H,1H2,2-8H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole?
4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole has a molecular weight of 455.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole is sourced from PubChem (CID 130472405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).