(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H15N5O3 — CID 51578705

IUPAC(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C19H15N5O3/c25-15-10-14(11-6-2-1-3-7-11)20-18-21-19(22-24(15)18)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-7,10,12-13H,8-9H2,(H,20,21,22)/t12-,13-/m1/s1
InChIKeyIEHQBNFJYIHNLR-CHWSQXEVSA-N
MW361.36 g/mol
LogP1.54
Rot. Bonds2

About (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51578705) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51578705
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C19H15N5O3/c25-15-10-14(11-6-2-1-3-7-11)20-18-21-19(22-24(15)18)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-7,10,12-13H,8-9H2,(H,20,21,22)/t12-,13-/m1/s1
InChIKeyIEHQBNFJYIHNLR-CHWSQXEVSA-N
XLogP1.54
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51578705) is (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IEHQBNFJYIHNLR-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-15-10-14(11-6-2-1-3-7-11)20-18-21-19(22-24(15)18)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-7,10,12-13H,8-9H2,(H,20,21,22)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 361.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51578705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).