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

C17H18N4O2 — CID 161204694

IUPACmethane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC.O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2.CH4/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);1H4
InChIKeyUVLCGGGBMUJODC-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.56
Rot. Bonds2

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

methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 161204694) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Namemethane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID161204694
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC.O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2.CH4/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);1H4
InChIKeyUVLCGGGBMUJODC-UHFFFAOYSA-N
XLogP2.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.56
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'}

Analyze methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 161204694) is methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C.O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UVLCGGGBMUJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2.CH4/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);1H4.
What are the key properties of methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 310.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 161204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).