(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C10H8N4O3 — CID 98276340

IUPAC(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1n1cnnc1)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C10H8N4O3/c15-9-7-5-1-2-6(17-5)8(7)10(16)14(9)13-3-11-12-4-13/h1-8H/t5-,6-,7-,8-/m0/s1
InChIKeyFUZVBSJTMVLHGW-XAMCCFCMSA-N
MW232.20 g/mol
LogP-1.15
Rot. Bonds1

About (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98276340) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98276340
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1n1cnnc1)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C10H8N4O3/c15-9-7-5-1-2-6(17-5)8(7)10(16)14(9)13-3-11-12-4-13/h1-8H/t5-,6-,7-,8-/m0/s1
InChIKeyFUZVBSJTMVLHGW-XAMCCFCMSA-N
XLogP-1.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-1.15
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 (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98276340) is (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1n1cnnc1)[C@@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FUZVBSJTMVLHGW-XAMCCFCMSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-9-7-5-1-2-6(17-5)8(7)10(16)14(9)13-3-11-12-4-13/h1-8H/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 232.20 g/mol, XLogP of -1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98276340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).