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

C16H22BrN5O2 — CID 127037801

IUPACN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br
InChIInChI=1S/C16H22BrN5O2/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/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23)
InChIKeyJOCNAQCHLFUSRX-UHFFFAOYSA-N
MW396.29 g/mol
LogP1.76
Rot. Bonds9

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

N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127037801) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127037801
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC NameN-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br
InChIInChI=1S/C16H22BrN5O2/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/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23)
InChIKeyJOCNAQCHLFUSRX-UHFFFAOYSA-N
XLogP1.76
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 51.76
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-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide (CID 127037801) is N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br.
What is the InChIKey of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is JOCNAQCHLFUSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/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/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23).
What are the key properties of N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide?
N-(4-aminobutyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 396.29 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 127037801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).