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

C18H13ClN4O2 — CID 177375988

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C18H13ClN4O2/c19-13-5-3-4-12(8-13)9-22-10-14(20-21-22)11-23-17(24)15-6-1-2-7-16(15)18(23)25/h1-8,10H,9,11H2
InChIKeyNBVAEQYIVGLLBB-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.78
Rot. Bonds4

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

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 177375988) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID177375988
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C18H13ClN4O2/c19-13-5-3-4-12(8-13)9-22-10-14(20-21-22)11-23-17(24)15-6-1-2-7-16(15)18(23)25/h1-8,10H,9,11H2
InChIKeyNBVAEQYIVGLLBB-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'}

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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-[2-[4-[(5-Chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione
CID 70686581
1-[3-(Chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
CID 71615476
5-chloro-1-[[1-[(3S,4R)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197507
5-chloro-1-[[1-[(3S,4R)-1-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197511
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
1-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide
CID 169450733
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 177375988) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is NBVAEQYIVGLLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-13-5-3-4-12(8-13)9-22-10-14(20-21-22)11-23-17(24)15-6-1-2-7-16(15)18(23)25/h1-8,10H,9,11H2.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[(3-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-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 177375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).