[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C18H20N4O — CID 56868138

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20N4O/c1-12-2-3-15-9-22(10-16(15)8-12)18(23)14-6-4-13(5-7-14)17-19-11-20-21-17/h2,4-7,11,15-16H,3,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyMSHBGAZFKJJTIM-CVEARBPZSA-N
MW308.38 g/mol
LogP2.90
Rot. Bonds2

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 56868138) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID56868138
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20N4O/c1-12-2-3-15-9-22(10-16(15)8-12)18(23)14-6-4-13(5-7-14)17-19-11-20-21-17/h2,4-7,11,15-16H,3,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyMSHBGAZFKJJTIM-CVEARBPZSA-N
XLogP2.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone 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 [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 56868138) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is CC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is MSHBGAZFKJJTIM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-2-3-15-9-22(10-16(15)8-12)18(23)14-6-4-13(5-7-14)17-19-11-20-21-17/h2,4-7,11,15-16H,3,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 308.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56868138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).