4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole

C20H23N5O2 — CID 154821785

IUPAC4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole
SMILESc1ccc(-n2cc(-c3nccn3C3CCOC4(CCOCC4)C3)nn2)cc1
InChIInChI=1S/C20H23N5O2/c1-2-4-16(5-3-1)25-15-18(22-23-25)19-21-9-10-24(19)17-6-11-27-20(14-17)7-12-26-13-8-20/h1-5,9-10,15,17H,6-8,11-14H2
InChIKeyHMVHHGFMOCPOOJ-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.03
Rot. Bonds3

About 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole

4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole (PubChem CID 154821785) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole
PubChem CID154821785
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole
SMILESc1ccc(-n2cc(-c3nccn3C3CCOC4(CCOCC4)C3)nn2)cc1
InChIInChI=1S/C20H23N5O2/c1-2-4-16(5-3-1)25-15-18(22-23-25)19-21-9-10-24(19)17-6-11-27-20(14-17)7-12-26-13-8-20/h1-5,9-10,15,17H,6-8,11-14H2
InChIKeyHMVHHGFMOCPOOJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole?
The IUPAC name of 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole (CID 154821785) is 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole.
What is the SMILES notation for 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole?
The canonical SMILES for 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole is c1ccc(-n2cc(-c3nccn3C3CCOC4(CCOCC4)C3)nn2)cc1.
What is the InChIKey of 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole?
The InChIKey is HMVHHGFMOCPOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-2-4-16(5-3-1)25-15-18(22-23-25)19-21-9-10-24(19)17-6-11-27-20(14-17)7-12-26-13-8-20/h1-5,9-10,15,17H,6-8,11-14H2.
What are the key properties of 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole?
4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole has a molecular weight of 365.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole is sourced from PubChem (CID 154821785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).