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

C19H16Br4N4O3 — CID 127039531

IUPACN,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2cc(Br)c(O)c(Br)c2)nn1
InChIInChI=1S/C19H16Br4N4O3/c20-12-5-10(6-13(21)17(12)28)1-3-24-19(30)16-9-27(26-25-16)4-2-11-7-14(22)18(29)15(23)8-11/h5-9,28-29H,1-4H2,(H,24,30)
InChIKeyLWRAMCNACMBZDO-UHFFFAOYSA-N
MW667.98 g/mol
LogP4.95
Rot. Bonds7

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

N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127039531) has the molecular formula C19H16Br4N4O3 and a molecular weight of 667.98 g/mol. Its IUPAC name is N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127039531
Molecular FormulaC19H16Br4N4O3
Molecular Weight667.98 g/mol
Exact Mass663.80
IUPAC NameN,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2cc(Br)c(O)c(Br)c2)nn1
InChIInChI=1S/C19H16Br4N4O3/c20-12-5-10(6-13(21)17(12)28)1-3-24-19(30)16-9-27(26-25-16)4-2-11-7-14(22)18(29)15(23)8-11/h5-9,28-29H,1-4H2,(H,24,30)
InChIKeyLWRAMCNACMBZDO-UHFFFAOYSA-N
XLogP4.95
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.98
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127039530
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-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127039529
N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039847
N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127040728
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127042316
N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 127037799
N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 127037801

Frequently Asked Questions

What is the IUPAC name of N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127039531) is N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2cc(Br)c(O)c(Br)c2)nn1.
What is the InChIKey of N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is LWRAMCNACMBZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br4N4O3/c20-12-5-10(6-13(21)17(12)28)1-3-24-19(30)16-9-27(26-25-16)4-2-11-7-14(22)18(29)15(23)8-11/h5-9,28-29H,1-4H2,(H,24,30).
What are the key properties of N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 667.98 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127039531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).