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

C11H19N5S — CID 102793725

IUPAC6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCSCc1nc(N2CC3CCCNC3C2)n[nH]1
InChIInChI=1S/C11H19N5S/c1-17-7-10-13-11(15-14-10)16-5-8-3-2-4-12-9(8)6-16/h8-9,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyOTZNFAAJBDQIME-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.86
Rot. Bonds3

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

6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793725) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793725
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCSCc1nc(N2CC3CCCNC3C2)n[nH]1
InChIInChI=1S/C11H19N5S/c1-17-7-10-13-11(15-14-10)16-5-8-3-2-4-12-9(8)6-16/h8-9,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyOTZNFAAJBDQIME-UHFFFAOYSA-N
XLogP0.86
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1H-1,2,4-triazol-5-yl]butan-2-ol
CID 102793729
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
6-[5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793612
6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793592
6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793653
6-[5-(5-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793662
6-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793699
4-methyl-1-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102799068
1-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-4-pyrrolidin-2-ylpiperidine
CID 102793786
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-N-(2,2-dimethylpropyl)-1,3,5-triazine-2,4-diamine
CID 156717756
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552749

Frequently Asked Questions

What is the IUPAC name of 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793725) is 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CSCc1nc(N2CC3CCCNC3C2)n[nH]1.
What is the InChIKey of 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is OTZNFAAJBDQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-17-7-10-13-11(15-14-10)16-5-8-3-2-4-12-9(8)6-16/h8-9,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 253.37 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102793725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).