1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide

C19H17Br3N4O3 — CID 127039530

IUPAC1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C19H17Br3N4O3/c20-13-7-11(1-2-17(13)27)4-6-26-10-16(24-25-26)19(29)23-5-3-12-8-14(21)18(28)15(22)9-12/h1-2,7-10,27-28H,3-6H2,(H,23,29)
InChIKeyGCVZXZIZUVRMQY-UHFFFAOYSA-N
MW589.08 g/mol
LogP4.19
Rot. Bonds7

About 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide

1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127039530) has the molecular formula C19H17Br3N4O3 and a molecular weight of 589.08 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127039530
Molecular FormulaC19H17Br3N4O3
Molecular Weight589.08 g/mol
Exact Mass585.89
IUPAC Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C19H17Br3N4O3/c20-13-7-11(1-2-17(13)27)4-6-26-10-16(24-25-26)19(29)23-5-3-12-8-14(21)18(28)15(22)9-12/h1-2,7-10,27-28H,3-6H2,(H,23,29)
InChIKeyGCVZXZIZUVRMQY-UHFFFAOYSA-N
XLogP4.19
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.08
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-Bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol
CID 129276794
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127037795
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127037796
N,1-bis[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127037797
N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127037800
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038142
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038146
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127039529
N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127039531
N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039847
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039850
N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127040728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127039530) is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1.
What is the InChIKey of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is GCVZXZIZUVRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br3N4O3/c20-13-7-11(1-2-17(13)27)4-6-26-10-16(24-25-26)19(29)23-5-3-12-8-14(21)18(28)15(22)9-12/h1-2,7-10,27-28H,3-6H2,(H,23,29).
What are the key properties of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 589.08 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127039530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).