2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride

C15H17ClN4O2 — CID 45262991

IUPAC2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCCn1cncn1
InChIInChI=1S/C15H16N4O2.ClH/c20-14-12-6-2-3-7-13(12)15(21)19(14)9-5-1-4-8-18-11-16-10-17-18;/h2-3,6-7,10-11H,1,4-5,8-9H2;1H
InChIKeyMNYAREPDWBUZMG-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.17
Rot. Bonds6

About 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride

2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride (PubChem CID 45262991) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
PubChem CID45262991
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCCn1cncn1
InChIInChI=1S/C15H16N4O2.ClH/c20-14-12-6-2-3-7-13(12)15(21)19(14)9-5-1-4-8-18-11-16-10-17-18;/h2-3,6-7,10-11H,1,4-5,8-9H2;1H
InChIKeyMNYAREPDWBUZMG-UHFFFAOYSA-N
XLogP2.17
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-3-yl)butanamide
CID 659998
2-[2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 661216
2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 665695
3-(1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)propanamide
CID 2324609
2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 221080
2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione
CID 13588858
2-(2-(1H-1,2,4-triazol-1-yl)ethyl)isoindoline-1,3-dione
CID 44379831
2-[4-(3-amino-4H-1,2,4-triazol-4-yl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 974848
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4H-[1,2,4]triazol-3-yl)-propionamide
CID 2789423
2-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2932971
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(1,2,4-triazol-4-yl)pentanamide
CID 2998629
2-[3-(1H-1,2,4-Triazol-1-yl)propyl]-1H-isoindole-1,3(2H)-dione
CID 13618126

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride (CID 45262991) is 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCCCn1cncn1.
What is the InChIKey of 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is MNYAREPDWBUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.ClH/c20-14-12-6-2-3-7-13(12)15(21)19(14)9-5-1-4-8-18-11-16-10-17-18;/h2-3,6-7,10-11H,1,4-5,8-9H2;1H.
What are the key properties of 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride?
2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 320.78 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2,4-triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 45262991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).