2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C13H22N4 — CID 55108375

IUPAC2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC(C)n1cnnc1C1CC2CCCCC2N1
InChIInChI=1S/C13H22N4/c1-9(2)17-8-14-16-13(17)12-7-10-5-3-4-6-11(10)15-12/h8-12,15H,3-7H2,1-2H3
InChIKeyYYJDXWUPMWLWNB-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.45
Rot. Bonds2

About 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 55108375) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID55108375
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC(C)n1cnnc1C1CC2CCCCC2N1
InChIInChI=1S/C13H22N4/c1-9(2)17-8-14-16-13(17)12-7-10-5-3-4-6-11(10)15-12/h8-12,15H,3-7H2,1-2H3
InChIKeyYYJDXWUPMWLWNB-UHFFFAOYSA-N
XLogP2.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 55108375) is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is CC(C)n1cnnc1C1CC2CCCCC2N1.
What is the InChIKey of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is YYJDXWUPMWLWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-9(2)17-8-14-16-13(17)12-7-10-5-3-4-6-11(10)15-12/h8-12,15H,3-7H2,1-2H3.
What are the key properties of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 234.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 55108375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).