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

C19H25BrF3N7O4 — CID 127039850

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24BrN7O2.C2HF3O2/c1-27-15-5-4-12(10-13(15)18)6-9-25-11-14(23-24-25)16(26)21-7-2-3-8-22-17(19)20;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H4,19,20,22);(H,6,7)
InChIKeyJJTAXJWEZPUMSJ-UHFFFAOYSA-N
MW552.35 g/mol
LogP1.71
Rot. Bonds10

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

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127039850) has the molecular formula C19H25BrF3N7O4 and a molecular weight of 552.35 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127039850
Molecular FormulaC19H25BrF3N7O4
Molecular Weight552.35 g/mol
Exact Mass551.11
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24BrN7O2.C2HF3O2/c1-27-15-5-4-12(10-13(15)18)6-9-25-11-14(23-24-25)16(26)21-7-2-3-8-22-17(19)20;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H4,19,20,22);(H,6,7)
InChIKeyJJTAXJWEZPUMSJ-UHFFFAOYSA-N
XLogP1.71
TPSA170.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 51.71
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-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038146
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
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127039850) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CCn2cc(C(=O)NCCCCN=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-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JJTAXJWEZPUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN7O2.C2HF3O2/c1-27-15-5-4-12(10-13(15)18)6-9-25-11-14(23-24-25)16(26)21-7-2-3-8-22-17(19)20;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H4,19,20,22);(H,6,7).
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.35 g/mol, XLogP of 1.71, 10 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-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127039850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).