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

C18H23BrF3N5O4 — CID 127037800

IUPACN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN5O2.C2HF3O2/c1-24-15-5-4-12(10-13(15)17)6-9-22-11-14(20-21-22)16(23)19-8-3-2-7-18;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23);(H,6,7)
InChIKeyZPDPWPKSLUZODY-UHFFFAOYSA-N
MW510.31 g/mol
LogP2.39
Rot. Bonds9

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

N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127037800) has the molecular formula C18H23BrF3N5O4 and a molecular weight of 510.31 g/mol. Its IUPAC name is N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127037800
Molecular FormulaC18H23BrF3N5O4
Molecular Weight510.31 g/mol
Exact Mass509.09
IUPAC NameN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN5O2.C2HF3O2/c1-24-15-5-4-12(10-13(15)17)6-9-22-11-14(20-21-22)16(23)19-8-3-2-7-18;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23);(H,6,7)
InChIKeyZPDPWPKSLUZODY-UHFFFAOYSA-N
XLogP2.39
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.31
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127037800) is N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZPDPWPKSLUZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2.C2HF3O2/c1-24-15-5-4-12(10-13(15)17)6-9-22-11-14(20-21-22)16(23)19-8-3-2-7-18;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23);(H,6,7).
What are the key properties of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.31 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127037800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).