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

C13H16IN5S — CID 102793699

IUPAC6-[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
SMILESIc1cc(-c2nc(N3CC4CCCNC4C3)n[nH]2)cs1
InChIInChI=1S/C13H16IN5S/c14-11-4-9(7-20-11)12-16-13(18-17-12)19-5-8-2-1-3-15-10(8)6-19/h4,7-8,10,15H,1-3,5-6H2,(H,16,17,18)
InChIKeySNIKLRXOYSQYTM-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.33
Rot. Bonds2

About 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

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 (PubChem CID 102793699) has the molecular formula C13H16IN5S and a molecular weight of 401.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID102793699
Molecular FormulaC13H16IN5S
Molecular Weight401.28 g/mol
Exact Mass401.02
IUPAC Name6-[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
SMILESIc1cc(-c2nc(N3CC4CCCNC4C3)n[nH]2)cs1
InChIInChI=1S/C13H16IN5S/c14-11-4-9(7-20-11)12-16-13(18-17-12)19-5-8-2-1-3-15-10(8)6-19/h4,7-8,10,15H,1-3,5-6H2,(H,16,17,18)
InChIKeySNIKLRXOYSQYTM-UHFFFAOYSA-N
XLogP2.33
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797447
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
[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800001
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800470
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-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793725
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
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
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
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
4-[3-(4-pyrrolidin-2-ylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazole
CID 102793742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Ic1cc(-c2nc(N3CC4CCCNC4C3)n[nH]2)cs1.
What is the InChIKey of 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?
The InChIKey is SNIKLRXOYSQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN5S/c14-11-4-9(7-20-11)12-16-13(18-17-12)19-5-8-2-1-3-15-10(8)6-19/h4,7-8,10,15H,1-3,5-6H2,(H,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 401.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102793699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).