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

C18H23BrF3N7O4 — CID 127038146

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-4-3-11(9-12(14)17)5-8-24-10-13(22-23-24)15(25)20-6-2-7-21-16(18)19;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)
InChIKeyKRBZNGQVZLHIKL-UHFFFAOYSA-N
MW538.33 g/mol
LogP1.32
Rot. Bonds9

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

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127038146) has the molecular formula C18H23BrF3N7O4 and a molecular weight of 538.33 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127038146
Molecular FormulaC18H23BrF3N7O4
Molecular Weight538.33 g/mol
Exact Mass537.09
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-4-3-11(9-12(14)17)5-8-24-10-13(22-23-24)15(25)20-6-2-7-21-16(18)19;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)
InChIKeyKRBZNGQVZLHIKL-UHFFFAOYSA-N
XLogP1.32
TPSA170.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.33
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039850
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
CID 129246784
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide
CID 127041158
1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
CID 26326355
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268180
3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
CID 129280871
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267592
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
4-(3-bromo-4-methoxyphenyl)butan-1-ol
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2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127038146) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CCn2cc(C(=O)NCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KRBZNGQVZLHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-4-3-11(9-12(14)17)5-8-24-10-13(22-23-24)15(25)20-6-2-7-21-16(18)19;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7).
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.33 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127038146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).