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

C17H21BrF3N5O4 — CID 127037798

IUPACN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22);(H,6,7)
InChIKeySIRIVKSQUOLTHM-UHFFFAOYSA-N
MW496.28 g/mol
LogP2.20
Rot. Bonds8

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

N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127037798) has the molecular formula C17H21BrF3N5O4 and a molecular weight of 496.28 g/mol. Its IUPAC name is N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127037798
Molecular FormulaC17H21BrF3N5O4
Molecular Weight496.28 g/mol
Exact Mass495.07
IUPAC NameN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22);(H,6,7)
InChIKeySIRIVKSQUOLTHM-UHFFFAOYSA-N
XLogP2.20
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 52.20
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-[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-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039532

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127037798) is N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SIRIVKSQUOLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22);(H,6,7).
What are the key properties of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127037798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).