1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole

C24H26Br2N6O3 — CID 129246784

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
SMILESCOc1ccc(CCn2cc(COCc3cn(CCc4ccc(OC)c(Br)c4)nn3)nn2)cc1Br
InChIInChI=1S/C24H26Br2N6O3/c1-33-23-5-3-17(11-21(23)25)7-9-31-13-19(27-29-31)15-35-16-20-14-32(30-28-20)10-8-18-4-6-24(34-2)22(26)12-18/h3-6,11-14H,7-10,15-16H2,1-2H3
InChIKeyIKBWTOPOCBOSQN-UHFFFAOYSA-N
MW606.32 g/mol
LogP4.61
Rot. Bonds12

About 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole (PubChem CID 129246784) has the molecular formula C24H26Br2N6O3 and a molecular weight of 606.32 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
PubChem CID129246784
Molecular FormulaC24H26Br2N6O3
Molecular Weight606.32 g/mol
Exact Mass604.04
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
SMILESCOc1ccc(CCn2cc(COCc3cn(CCc4ccc(OC)c(Br)c4)nn3)nn2)cc1Br
InChIInChI=1S/C24H26Br2N6O3/c1-33-23-5-3-17(11-21(23)25)7-9-31-13-19(27-29-31)15-35-16-20-14-32(30-28-20)10-8-18-4-6-24(34-2)22(26)12-18/h3-6,11-14H,7-10,15-16H2,1-2H3
InChIKeyIKBWTOPOCBOSQN-UHFFFAOYSA-N
XLogP4.61
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]propan-2-amine
CID 154687583
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole
CID 139477699
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
2-bromo-4-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006553
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038146
2-bromo-4-[(3-chlorophenyl)methoxymethyl]-1-methoxybenzene
CID 65126584
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106220877

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole (CID 129246784) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole is COc1ccc(CCn2cc(COCc3cn(CCc4ccc(OC)c(Br)c4)nn3)nn2)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole?
The InChIKey is IKBWTOPOCBOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Br2N6O3/c1-33-23-5-3-17(11-21(23)25)7-9-31-13-19(27-29-31)15-35-16-20-14-32(30-28-20)10-8-18-4-6-24(34-2)22(26)12-18/h3-6,11-14H,7-10,15-16H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole has a molecular weight of 606.32 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 129246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).