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

C15H17BrF3N5O4 — CID 127039532

IUPACN-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16BrN5O2.C2HF3O2/c1-21-12-3-2-9(6-10(12)14)7-19-8-11(17-18-19)13(20)16-5-4-15;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,20);(H,6,7)
InChIKeyMILXCVXVVLLTLU-UHFFFAOYSA-N
MW468.23 g/mol
LogP1.42
Rot. Bonds6

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

N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127039532) has the molecular formula C15H17BrF3N5O4 and a molecular weight of 468.23 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127039532
Molecular FormulaC15H17BrF3N5O4
Molecular Weight468.23 g/mol
Exact Mass467.04
IUPAC NameN-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16BrN5O2.C2HF3O2/c1-21-12-3-2-9(6-10(12)14)7-19-8-11(17-18-19)13(20)16-5-4-15;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,20);(H,6,7)
InChIKeyMILXCVXVVLLTLU-UHFFFAOYSA-N
XLogP1.42
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.23
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10344025, Example 181
CID 118640582
1-cyclopropyl-N-{1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132220004
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-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127037798
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-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127037802
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038142
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038144
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-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039847

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127039532) is N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MILXCVXVVLLTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2.C2HF3O2/c1-21-12-3-2-9(6-10(12)14)7-19-8-11(17-18-19)13(20)16-5-4-15;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,20);(H,6,7).
What are the key properties of N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127039532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).