N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C16H19BrF3N5O4 — CID 127039847

IUPACN-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-3-2-10(8-11(13)15)4-7-20-9-12(18-19-20)14(21)17-6-5-16;3-2(4,5)1(6)7/h2-3,8-9H,4-7,16H2,1H3,(H,17,21);(H,6,7)
InChIKeyFKEUYBRGMYSWQE-UHFFFAOYSA-N
MW482.26 g/mol
LogP1.61
Rot. Bonds7

About N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127039847) has the molecular formula C16H19BrF3N5O4 and a molecular weight of 482.26 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127039847
Molecular FormulaC16H19BrF3N5O4
Molecular Weight482.26 g/mol
Exact Mass481.06
IUPAC NameN-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-3-2-10(8-11(13)15)4-7-20-9-12(18-19-20)14(21)17-6-5-16;3-2(4,5)1(6)7/h2-3,8-9H,4-7,16H2,1H3,(H,17,21);(H,6,7)
InChIKeyFKEUYBRGMYSWQE-UHFFFAOYSA-N
XLogP1.61
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127039847) is N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CCn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FKEUYBRGMYSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-3-2-10(8-11(13)15)4-7-20-9-12(18-19-20)14(21)17-6-5-16;3-2(4,5)1(6)7/h2-3,8-9H,4-7,16H2,1H3,(H,17,21);(H,6,7).
What are the key properties of N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.26 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127039847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).