8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine

C13H15N5 — CID 97218843

IUPAC8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC1=CC[C@@H]2CN(c3nccn4cnnc34)C[C@H]2C1
InChIInChI=1S/C13H15N5/c1-2-4-11-8-18(7-10(11)3-1)12-13-16-15-9-17(13)6-5-14-12/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m1/s1
InChIKeyURLBVWGUXDYZEN-GHMZBOCLSA-N
MW241.30 g/mol
LogP1.53
Rot. Bonds1

About 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine

8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 97218843) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID97218843
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC1=CC[C@@H]2CN(c3nccn4cnnc34)C[C@H]2C1
InChIInChI=1S/C13H15N5/c1-2-4-11-8-18(7-10(11)3-1)12-13-16-15-9-17(13)6-5-14-12/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m1/s1
InChIKeyURLBVWGUXDYZEN-GHMZBOCLSA-N
XLogP1.53
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 97218843) is 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine is C1=CC[C@@H]2CN(c3nccn4cnnc34)C[C@H]2C1.
What is the InChIKey of 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is URLBVWGUXDYZEN-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15N5/c1-2-4-11-8-18(7-10(11)3-1)12-13-16-15-9-17(13)6-5-14-12/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m1/s1.
What are the key properties of 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 241.30 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 97218843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).