1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride

C13H25Cl2N5 — CID 119933288

IUPAC1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1ncn(CCN2CCNCC23CCCCC3)n1
InChIInChI=1S/C13H23N5.2ClH/c1-2-4-13(5-3-1)10-14-6-7-17(13)8-9-18-12-15-11-16-18;;/h11-12,14H,1-10H2;2*1H
InChIKeyNZVHBRSJNPOUJS-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.73
Rot. Bonds3

About 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride

1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride (PubChem CID 119933288) has the molecular formula C13H25Cl2N5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride
PubChem CID119933288
Molecular FormulaC13H25Cl2N5
Molecular Weight322.28 g/mol
Exact Mass321.15
IUPAC Name1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1ncn(CCN2CCNCC23CCCCC3)n1
InChIInChI=1S/C13H23N5.2ClH/c1-2-4-13(5-3-1)10-14-6-7-17(13)8-9-18-12-15-11-16-18;;/h11-12,14H,1-10H2;2*1H
InChIKeyNZVHBRSJNPOUJS-UHFFFAOYSA-N
XLogP1.73
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride (CID 119933288) is 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride is Cl.Cl.c1ncn(CCN2CCNCC23CCCCC3)n1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride?
The InChIKey is NZVHBRSJNPOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5.2ClH/c1-2-4-13(5-3-1)10-14-6-7-17(13)8-9-18-12-15-11-16-18;;/h11-12,14H,1-10H2;2*1H.
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride?
1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride has a molecular weight of 322.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazaspiro[5.5]undecane;dihydrochloride is sourced from PubChem (CID 119933288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).