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

C18H23BrF3N7O4 — CID 127039849

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-5-4-11(8-12(14)17)9-24-10-13(22-23-24)15(25)20-6-2-3-7-21-16(18)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)
InChIKeyQGKMXOIATYGMHZ-UHFFFAOYSA-N
MW538.33 g/mol
LogP1.51
Rot. Bonds9

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

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127039849) has the molecular formula C18H23BrF3N7O4 and a molecular weight of 538.33 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127039849
Molecular FormulaC18H23BrF3N7O4
Molecular Weight538.33 g/mol
Exact Mass537.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-5-4-11(8-12(14)17)9-24-10-13(22-23-24)15(25)20-6-2-3-7-21-16(18)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)
InChIKeyQGKMXOIATYGMHZ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127039849) is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGKMXOIATYGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-5-4-11(8-12(14)17)9-24-10-13(22-23-24)15(25)20-6-2-3-7-21-16(18)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.33 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127039849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).