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

C18H13ClN4O2 — CID 177375987

IUPAC2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C18H13ClN4O2/c19-16-8-4-1-5-12(16)9-22-10-13(20-21-22)11-23-17(24)14-6-2-3-7-15(14)18(23)25/h1-8,10H,9,11H2
InChIKeyIJRWIGGCVAJCRE-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.78
Rot. Bonds4

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

2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 177375987) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID177375987
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C18H13ClN4O2/c19-16-8-4-1-5-12(16)9-22-10-13(20-21-22)11-23-17(24)14-6-2-3-7-15(14)18(23)25/h1-8,10H,9,11H2
InChIKeyIJRWIGGCVAJCRE-UHFFFAOYSA-N
XLogP2.78
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]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

5-Chloro-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione
CID 70682355
2-[(1-Benzyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 11723392
1-[3-(Chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
CID 71615476
2-[[1-(1,4-Dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877
2-[[1-[(1-Benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 155563892
2-[(1-Pyridin-3-yltriazol-4-yl)methyl]isoindole-1,3-dione
CID 44454687
2-[(1-Phenyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 44454713
2-[(1-Prop-2-enyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 44454714
2-[(1-Dodecyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 44454717
2-[(1-Octyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 44454739
(3-Chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 45166670
2-[3-[4-[4-[1-[3-(1,3-Dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 71740603

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 177375987) is 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is IJRWIGGCVAJCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-16-8-4-1-5-12(16)9-22-10-13(20-21-22)11-23-17(24)14-6-2-3-7-15(14)18(23)25/h1-8,10H,9,11H2.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 352.78 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 177375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).