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

C10H8N4O3 — CID 841974

IUPAC(3aS,4R,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+
InChIKeyFUZVBSJTMVLHGW-KVFPUHGPSA-N
MW232.20 g/mol
LogP-1.15
Rot. Bonds1

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

(3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 841974) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID841974
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name(3aS,4R,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+
InChIKeyFUZVBSJTMVLHGW-KVFPUHGPSA-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'}

Analyze (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

CID 3626401
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CID 6544236
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CID 7309828
CID 7309828
CID 98276339
CID 98276339
CID 98276340
CID 98276340
CID 100805040
CID 100805040
CID 100805042
CID 100805042
CID 124713584
CID 124713584

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 841974) is (3aS,4R,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 (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,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 (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FUZVBSJTMVLHGW-KVFPUHGPSA-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+.
What are the key properties of (3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,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 (3aS,4R,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 841974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).