1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C18H18BrN3O6S — CID 42727518

IUPAC1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN3O6S/c1-25-14-9-11(10-15(26-2)16(14)27-3)17-20-18(28-4)21-22(17)29(23,24)13-7-5-12(19)6-8-13/h5-10H,1-4H3
InChIKeyZCBJSYJCQKHIRS-UHFFFAOYSA-N
MW484.33 g/mol
LogP2.98
Rot. Bonds7

About 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 42727518) has the molecular formula C18H18BrN3O6S and a molecular weight of 484.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID42727518
Molecular FormulaC18H18BrN3O6S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC Name1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN3O6S/c1-25-14-9-11(10-15(26-2)16(14)27-3)17-20-18(28-4)21-22(17)29(23,24)13-7-5-12(19)6-8-13/h5-10H,1-4H3
InChIKeyZCBJSYJCQKHIRS-UHFFFAOYSA-N
XLogP2.98
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
CID 42729690
3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 42727485
5-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3-methoxy-1,2,4-triazole
CID 42730203
5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730159
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid
CID 23119567
6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226801
2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene
CID 86090832
1-(4-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 871651
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 42727518) is 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1nc(-c2cc(OC)c(OC)c(OC)c2)n(S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is ZCBJSYJCQKHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S/c1-25-14-9-11(10-15(26-2)16(14)27-3)17-20-18(28-4)21-22(17)29(23,24)13-7-5-12(19)6-8-13/h5-10H,1-4H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 484.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42727518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).