1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride

C17H22ClN3 — CID 67901256

IUPAC1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride
SMILESCC(C1Cc2cccc3c2C(CCC3)C1)n1cncn1.Cl
InChIInChI=1S/C17H21N3.ClH/c1-12(20-11-18-10-19-20)16-8-14-6-2-4-13-5-3-7-15(9-16)17(13)14;/h2,4,6,10-12,15-16H,3,5,7-9H2,1H3;1H
InChIKeySGOORVFKUVVVMO-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.94
Rot. Bonds2

About 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride

1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride (PubChem CID 67901256) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride
PubChem CID67901256
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride
SMILESCC(C1Cc2cccc3c2C(CCC3)C1)n1cncn1.Cl
InChIInChI=1S/C17H21N3.ClH/c1-12(20-11-18-10-19-20)16-8-14-6-2-4-13-5-3-7-15(9-16)17(13)14;/h2,4,6,10-12,15-16H,3,5,7-9H2,1H3;1H
InChIKeySGOORVFKUVVVMO-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride (CID 67901256) is 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride is CC(C1Cc2cccc3c2C(CCC3)C1)n1cncn1.Cl.
What is the InChIKey of 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride?
The InChIKey is SGOORVFKUVVVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3.ClH/c1-12(20-11-18-10-19-20)16-8-14-6-2-4-13-5-3-7-15(9-16)17(13)14;/h2,4,6,10-12,15-16H,3,5,7-9H2,1H3;1H.
What are the key properties of 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride?
1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride has a molecular weight of 303.84 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 67901256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).