N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride

C15H22ClN5O2 — CID 120566810

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
SMILESCCCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-2-3-8-22-10-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19,20);1H
InChIKeyIKABJFQQMZUSOQ-UHFFFAOYSA-N
MW339.83 g/mol
LogP2.11
Rot. Bonds8

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride (PubChem CID 120566810) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
PubChem CID120566810
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
SMILESCCCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-2-3-8-22-10-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19,20);1H
InChIKeyIKABJFQQMZUSOQ-UHFFFAOYSA-N
XLogP2.11
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120566938
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 120566939
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
CID 120567033
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride (CID 120566810) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride is CCCCOCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride?
The InChIKey is IKABJFQQMZUSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.ClH/c1-2-3-8-22-10-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19,20);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride has a molecular weight of 339.83 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride is sourced from PubChem (CID 120566810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).