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

C16H19BrF3N5O4 — CID 127039848

IUPACN-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-4-3-10(7-11(13)15)8-20-9-12(18-19-20)14(21)17-6-2-5-16;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8,16H2,1H3,(H,17,21);(H,6,7)
InChIKeyMLBULXFCNBMAKX-UHFFFAOYSA-N
MW482.26 g/mol
LogP1.81
Rot. Bonds7

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

N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127039848) has the molecular formula C16H19BrF3N5O4 and a molecular weight of 482.26 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127039848
Molecular FormulaC16H19BrF3N5O4
Molecular Weight482.26 g/mol
Exact Mass481.06
IUPAC NameN-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-4-3-10(7-11(13)15)8-20-9-12(18-19-20)14(21)17-6-2-5-16;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8,16H2,1H3,(H,17,21);(H,6,7)
InChIKeyMLBULXFCNBMAKX-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-[2-(dimethylamino)ethyl]-1-(4-methoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 56904511
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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127039848) is N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MLBULXFCNBMAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-4-3-10(7-11(13)15)8-20-9-12(18-19-20)14(21)17-6-2-5-16;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8,16H2,1H3,(H,17,21);(H,6,7).
What are the key properties of N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127039848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).