N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride

C19H21ClN6O4 — CID 120566872

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)n[nH]1
InChIInChI=1S/C19H20N6O4.ClH/c20-7-13-22-17(24-23-13)9-1-3-10(4-2-9)21-14(26)8-25-18(27)15-11-5-6-12(29-11)16(15)19(25)28;/h1-4,11-12,15-16H,5-8,20H2,(H,21,26)(H,22,23,24);1H
InChIKeyZSORZDOHLPDMEY-UHFFFAOYSA-N
MW432.87 g/mol
LogP0.45
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride (PubChem CID 120566872) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
PubChem CID120566872
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)n[nH]1
InChIInChI=1S/C19H20N6O4.ClH/c20-7-13-22-17(24-23-13)9-1-3-10(4-2-9)21-14(26)8-25-18(27)15-11-5-6-12(29-11)16(15)19(25)28;/h1-4,11-12,15-16H,5-8,20H2,(H,21,26)(H,22,23,24);1H
InChIKeyZSORZDOHLPDMEY-UHFFFAOYSA-N
XLogP0.45
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride with MolForge

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Related Compounds

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-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1-morpholin-4-ylcyclopentyl)acetamide;dihydrochloride
CID 120566594
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122081209
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]-3,3,3-trifluoropropanamide
CID 120566433
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]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride (CID 120566872) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride is Cl.NCc1nc(-c2ccc(NC(=O)CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The InChIKey is ZSORZDOHLPDMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4.ClH/c20-7-13-22-17(24-23-13)9-1-3-10(4-2-9)21-14(26)8-25-18(27)15-11-5-6-12(29-11)16(15)19(25)28;/h1-4,11-12,15-16H,5-8,20H2,(H,21,26)(H,22,23,24);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 432.87 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 120566872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).