(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C17H14Cl2N4O3 — CID 124713668

IUPAC(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ncn(Cc3ccc(Cl)c(Cl)c3)n1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C17H14Cl2N4O3/c18-9-2-1-8(5-10(9)19)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12-,13-,14-/m1/s1
InChIKeyFZBCFAMMYOYXAL-AAVRWANBSA-N
MW393.23 g/mol
LogP2.30
Rot. Bonds3

About (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 124713668) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID124713668
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Name(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ncn(Cc3ccc(Cl)c(Cl)c3)n1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C17H14Cl2N4O3/c18-9-2-1-8(5-10(9)19)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12-,13-,14-/m1/s1
InChIKeyFZBCFAMMYOYXAL-AAVRWANBSA-N
XLogP2.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aS)-2-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273729
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428257
(3aR,4S,7S,7aR)-2-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273798
(3aS,4R,7R,7aS)-2-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124837376
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428256
(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273659
2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44827728
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950
(3aR,4S,7S,7aR)-2-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273674
2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834384
(3aR,4S,7S,7aS)-2-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273721

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 124713668) is (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1ncn(Cc3ccc(Cl)c(Cl)c3)n1)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FZBCFAMMYOYXAL-AAVRWANBSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c18-9-2-1-8(5-10(9)19)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12-,13-,14-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 393.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124713668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).