1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H21N5 — CID 102793376

IUPAC1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)cc1
InChIInChI=1S/C16H21N5/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)21-8-2-3-13-9-17-10-14(13)21/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19,20)
InChIKeyNDEHHENQLORUGN-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.97
Rot. Bonds2

About 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793376) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793376
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)cc1
InChIInChI=1S/C16H21N5/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)21-8-2-3-13-9-17-10-14(13)21/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19,20)
InChIKeyNDEHHENQLORUGN-UHFFFAOYSA-N
XLogP1.97
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793376) is 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NDEHHENQLORUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)21-8-2-3-13-9-17-10-14(13)21/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 283.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102793376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).