N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide

C15H20BrN5O2 — CID 127037799

IUPACN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br
InChIInChI=1S/C15H20BrN5O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22)
InChIKeyZYRRHWZTIOOJHK-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.57
Rot. Bonds8

About N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide

N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 127037799) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID127037799
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC NameN-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br
InChIInChI=1S/C15H20BrN5O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22)
InChIKeyZYRRHWZTIOOJHK-UHFFFAOYSA-N
XLogP1.57
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide (CID 127037799) is N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)NCCCCN)nn2)cc1Br.
What is the InChIKey of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is ZYRRHWZTIOOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22).
What are the key properties of N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide?
N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 382.26 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-1-[(3-bromo-4-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 127037799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).