9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane

C16H20N4O2 — CID 75506844

IUPAC9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESc1ncn(-c2ccc(CN3CCCC4(C3)OCCO4)cc2)n1
InChIInChI=1S/C16H20N4O2/c1-6-16(21-8-9-22-16)11-19(7-1)10-14-2-4-15(5-3-14)20-13-17-12-18-20/h2-5,12-13H,1,6-11H2
InChIKeyBJPZHTUUSGNGFD-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.61
Rot. Bonds3

About 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane

9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 75506844) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID75506844
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESc1ncn(-c2ccc(CN3CCCC4(C3)OCCO4)cc2)n1
InChIInChI=1S/C16H20N4O2/c1-6-16(21-8-9-22-16)11-19(7-1)10-14-2-4-15(5-3-14)20-13-17-12-18-20/h2-5,12-13H,1,6-11H2
InChIKeyBJPZHTUUSGNGFD-UHFFFAOYSA-N
XLogP1.61
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane (CID 75506844) is 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane is c1ncn(-c2ccc(CN3CCCC4(C3)OCCO4)cc2)n1.
What is the InChIKey of 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is BJPZHTUUSGNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-6-16(21-8-9-22-16)11-19(7-1)10-14-2-4-15(5-3-14)20-13-17-12-18-20/h2-5,12-13H,1,6-11H2.
What are the key properties of 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 300.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 75506844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).