2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H19N5O3 — CID 86265384

IUPAC2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H19N5O3/c26-18-15-8-4-5-9-16(15)19(27)24(18)14-11-23(12-14)20(28)17-10-21-25(22-17)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11-12H2
InChIKeyWYYYWSLNIDGCTL-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.04
Rot. Bonds3

About 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265384) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265384
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H19N5O3/c26-18-15-8-4-5-9-16(15)19(27)24(18)14-11-23(12-14)20(28)17-10-21-25(22-17)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11-12H2
InChIKeyWYYYWSLNIDGCTL-UHFFFAOYSA-N
XLogP1.04
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265384) is 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1cnn(-c2ccccc2)n1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WYYYWSLNIDGCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-18-15-8-4-5-9-16(15)19(27)24(18)14-11-23(12-14)20(28)17-10-21-25(22-17)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11-12H2.
What are the key properties of 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 377.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).