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

C42H48Cl2N6O8S2 — CID 161011216

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
SMILESCOc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Cl.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2CCl)c1
InChIInChI=1S/2C21H24ClN3O4S/c1-13-20(30(26,27)15-9-7-14(8-10-15)21(2,3)4)23-24-25(13)17-12-18(28-5)16(22)11-19(17)29-6;1-21(2,3)14-6-9-16(10-7-14)30(26,27)20-18(13-22)25(24-23-20)17-12-15(28-4)8-11-19(17)29-5/h7-12H,1-6H3;6-12H,13H2,1-5H3
InChIKeyTXDGWBPIDKSUOV-UHFFFAOYSA-N
MW899.92 g/mol
LogP8.53
Rot. Bonds11

About 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

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 (PubChem CID 161011216) has the molecular formula C42H48Cl2N6O8S2 and a molecular weight of 899.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
PubChem CID161011216
Molecular FormulaC42H48Cl2N6O8S2
Molecular Weight899.92 g/mol
Exact Mass898.24
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
SMILESCOc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Cl.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2CCl)c1
InChIInChI=1S/2C21H24ClN3O4S/c1-13-20(30(26,27)15-9-7-14(8-10-15)21(2,3)4)23-24-25(13)17-12-18(28-5)16(22)11-19(17)29-6;1-21(2,3)14-6-9-16(10-7-14)30(26,27)20-18(13-22)25(24-23-20)17-12-15(28-4)8-11-19(17)29-5/h7-12H,1-6H3;6-12H,13H2,1-5H3
InChIKeyTXDGWBPIDKSUOV-UHFFFAOYSA-N
XLogP8.53
TPSA166.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.92
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
CID 130472405
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
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-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
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
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-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Cl.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2CCl)c1.
What is the InChIKey of 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?
The InChIKey is TXDGWBPIDKSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24ClN3O4S/c1-13-20(30(26,27)15-9-7-14(8-10-15)21(2,3)4)23-24-25(13)17-12-18(28-5)16(22)11-19(17)29-6;1-21(2,3)14-6-9-16(10-7-14)30(26,27)20-18(13-22)25(24-23-20)17-12-15(28-4)8-11-19(17)29-5/h7-12H,1-6H3;6-12H,13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 899.92 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161011216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).