(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H20N4O2 — CID 17023712

IUPAC(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Cn2cnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)c1
InChIInChI=1S/C18H20N4O2/c1-12-5-4-6-13(9-12)10-21-11-19-18(20-21)22-16(23)14-7-2-3-8-15(14)17(22)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3/t14-,15+
InChIKeyNEMOIXWIBWGTAM-GASCZTMLSA-N
MW324.38 g/mol
LogP2.31
Rot. Bonds3

About (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023712) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023712
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Cn2cnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)c1
InChIInChI=1S/C18H20N4O2/c1-12-5-4-6-13(9-12)10-21-11-19-18(20-21)22-16(23)14-7-2-3-8-15(14)17(22)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3/t14-,15+
InChIKeyNEMOIXWIBWGTAM-GASCZTMLSA-N
XLogP2.31
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023712) is (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(Cn2cnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)c1.
What is the InChIKey of (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NEMOIXWIBWGTAM-GASCZTMLSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-5-4-6-13(9-12)10-21-11-19-18(20-21)22-16(23)14-7-2-3-8-15(14)17(22)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3/t14-,15+.
What are the key properties of (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 324.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).