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

C16H19BrF3N7O4 — CID 127037802

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN7O2.C2HF3O2/c1-24-12-3-2-9(6-10(12)15)7-22-8-11(20-21-22)13(23)18-4-5-19-14(16)17;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7H2,1H3,(H,18,23)(H4,16,17,19);(H,6,7)
InChIKeyDDCGWSPTNYFUBE-UHFFFAOYSA-N
MW510.27 g/mol
LogP0.73
Rot. Bonds7

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

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127037802) has the molecular formula C16H19BrF3N7O4 and a molecular weight of 510.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127037802
Molecular FormulaC16H19BrF3N7O4
Molecular Weight510.27 g/mol
Exact Mass509.06
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2cc(C(=O)NCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18BrN7O2.C2HF3O2/c1-24-12-3-2-9(6-10(12)15)7-22-8-11(20-21-22)13(23)18-4-5-19-14(16)17;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7H2,1H3,(H,18,23)(H4,16,17,19);(H,6,7)
InChIKeyDDCGWSPTNYFUBE-UHFFFAOYSA-N
XLogP0.73
TPSA170.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.27
LogP ≤ 50.73
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

US10344025, Example 181
CID 118640582
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127037795
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-[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
N-(2-aminoethyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039847
N-(3-aminopropyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039848
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039849

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127037802) is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DDCGWSPTNYFUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN7O2.C2HF3O2/c1-24-12-3-2-9(6-10(12)15)7-22-8-11(20-21-22)13(23)18-4-5-19-14(16)17;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7H2,1H3,(H,18,23)(H4,16,17,19);(H,6,7).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.27 g/mol, XLogP of 0.73, 7 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-[2-(diaminomethylideneamino)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127037802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).