4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole

C16H17N3O2 — CID 142617784

IUPAC4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole
SMILESC1=C(c2ccc(-n3cnnc3)cc2)CCC2(C1)OCCO2
InChIInChI=1S/C16H17N3O2/c1-3-15(19-11-17-18-12-19)4-2-13(1)14-5-7-16(8-6-14)20-9-10-21-16/h1-5,11-12H,6-10H2
InChIKeyGTCTXFZFPGJPTB-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.58
Rot. Bonds2

About 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole

4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole (PubChem CID 142617784) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole
PubChem CID142617784
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole
SMILESC1=C(c2ccc(-n3cnnc3)cc2)CCC2(C1)OCCO2
InChIInChI=1S/C16H17N3O2/c1-3-15(19-11-17-18-12-19)4-2-13(1)14-5-7-16(8-6-14)20-9-10-21-16/h1-5,11-12H,6-10H2
InChIKeyGTCTXFZFPGJPTB-UHFFFAOYSA-N
XLogP2.58
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole (CID 142617784) is 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole is C1=C(c2ccc(-n3cnnc3)cc2)CCC2(C1)OCCO2.
What is the InChIKey of 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole?
The InChIKey is GTCTXFZFPGJPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-15(19-11-17-18-12-19)4-2-13(1)14-5-7-16(8-6-14)20-9-10-21-16/h1-5,11-12H,6-10H2.
What are the key properties of 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole?
4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole has a molecular weight of 283.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 142617784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).