1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide

C16H17BrN6O2 — CID 127041158

IUPAC1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C16H17BrN6O2/c17-13-7-11(1-2-15(13)24)4-6-23-9-14(21-22-23)16(25)19-5-3-12-8-18-10-20-12/h1-2,7-10,24H,3-6H2,(H,18,20)(H,19,25)
InChIKeyIYRBTBDJCJCVTR-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.68
Rot. Bonds7

About 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide

1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide (PubChem CID 127041158) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide
PubChem CID127041158
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C16H17BrN6O2/c17-13-7-11(1-2-15(13)24)4-6-23-9-14(21-22-23)16(25)19-5-3-12-8-18-10-20-12/h1-2,7-10,24H,3-6H2,(H,18,20)(H,19,25)
InChIKeyIYRBTBDJCJCVTR-UHFFFAOYSA-N
XLogP1.68
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
CID 23404169
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038146
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 45494964
N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 65231546
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039850
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 59187260
N-[2-(1H-imidazol-5-yl)ethyl]-4-(tetrazol-1-ylmethyl)benzamide
CID 74236568
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 50982303
N-[2-(1H-imidazol-5-yl)ethyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 121027842
2-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 65230866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide (CID 127041158) is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide is O=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)c(Br)c2)nn1.
What is the InChIKey of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide?
The InChIKey is IYRBTBDJCJCVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c17-13-7-11(1-2-15(13)24)4-6-23-9-14(21-22-23)16(25)19-5-3-12-8-18-10-20-12/h1-2,7-10,24H,3-6H2,(H,18,20)(H,19,25).
What are the key properties of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide?
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 1.68, 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-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127041158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).