2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione

C17H15N7O4 — CID 138967463

IUPAC2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C17H15N7O4/c25-15-13-4-1-2-5-14(13)16(26)23(15)8-3-7-22-11-12(19-20-22)10-21-9-6-18-17(21)24(27)28/h1-2,4-6,9,11H,3,7-8,10H2
InChIKeyGIZKTFUEGPKDTR-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.12
Rot. Bonds7

About 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 138967463) has the molecular formula C17H15N7O4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
PubChem CID138967463
Molecular FormulaC17H15N7O4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C17H15N7O4/c25-15-13-4-1-2-5-14(13)16(26)23(15)8-3-7-22-11-12(19-20-22)10-21-9-6-18-17(21)24(27)28/h1-2,4-6,9,11H,3,7-8,10H2
InChIKeyGIZKTFUEGPKDTR-UHFFFAOYSA-N
XLogP1.12
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 641838
1-(2-fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 59511060
1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 58090788
2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
CID 167749505
4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole
CID 46215582
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
CID 18356907
2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol
CID 58090790
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
CID 122214824
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 58090794

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione (CID 138967463) is 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is GIZKTFUEGPKDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4/c25-15-13-4-1-2-5-14(13)16(26)23(15)8-3-7-22-11-12(19-20-22)10-21-9-6-18-17(21)24(27)28/h1-2,4-6,9,11H,3,7-8,10H2.
What are the key properties of 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 381.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 138967463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).