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

C14H25N5 — CID 102793429

IUPAC1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)CCc1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H25N5/c1-10(2)5-6-13-16-14(18-17-13)19-7-3-4-11-8-15-9-12(11)19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyYKQMHJMXOZLZNJ-UHFFFAOYSA-N
MW263.39 g/mol
LogP1.58
Rot. Bonds4

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

1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793429) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-[5-(3-methylbutyl)-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-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793429
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)CCc1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H25N5/c1-10(2)5-6-13-16-14(18-17-13)19-7-3-4-11-8-15-9-12(11)19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyYKQMHJMXOZLZNJ-UHFFFAOYSA-N
XLogP1.58
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbutyl)-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-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793429) is 1-[5-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)CCc1nc(N2CCCC3CNCC32)n[nH]1.
What is the InChIKey of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is YKQMHJMXOZLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-10(2)5-6-13-16-14(18-17-13)19-7-3-4-11-8-15-9-12(11)19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[5-(3-methylbutyl)-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 263.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbutyl)-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 102793429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).