2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H14N4O2 — CID 2946732

IUPAC2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,17,18,19)
InChIKeyMIQGMTKINBACMG-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds2

About 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2946732) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2946732
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,17,18,19)
InChIKeyMIQGMTKINBACMG-UHFFFAOYSA-N
XLogP1.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975791
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975955
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
N-(5-Phenyl-1H-1,2,4-triazol-3-yl)butanamide
CID 20974734
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
4-(3-phenyl-1H-1,2,4-triazol-5-yl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2972429
3-phenyl-N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 17487156
CID 2974351
CID 2974351
2-methyl-N~1~-(5-phenyl-4H-1,2,4-triazol-3-yl)propanamide
CID 32460569
CID 16654897
CID 16654897
CID 16654898
CID 16654898

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2946732) is 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MIQGMTKINBACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,17,18,19).
What are the key properties of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).