(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H12N4O3 — CID 899240

IUPAC(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H12N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-3,6-9H,4-5H2,(H,15,16,17)/t8-,9-/m1/s1
InChIKeyGCMXTUISBQDALT-RKDXNWHRSA-N
MW284.27 g/mol
LogP1.52
Rot. Bonds2

About (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 899240) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID899240
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H12N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-3,6-9H,4-5H2,(H,15,16,17)/t8-,9-/m1/s1
InChIKeyGCMXTUISBQDALT-RKDXNWHRSA-N
XLogP1.52
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 899240) is (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GCMXTUISBQDALT-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-3,6-9H,4-5H2,(H,15,16,17)/t8-,9-/m1/s1.
What are the key properties of (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 284.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 899240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).