9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane

C17H22N4O2 — CID 75500687

IUPAC9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESCc1cc(CN2CCCC3(C2)OCCO3)ccc1-n1cncn1
InChIInChI=1S/C17H22N4O2/c1-14-9-15(3-4-16(14)21-13-18-12-19-21)10-20-6-2-5-17(11-20)22-7-8-23-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3
InChIKeyLRZFYQYKGPCKCK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.91
Rot. Bonds3

About 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane

9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 75500687) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID75500687
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
SMILESCc1cc(CN2CCCC3(C2)OCCO3)ccc1-n1cncn1
InChIInChI=1S/C17H22N4O2/c1-14-9-15(3-4-16(14)21-13-18-12-19-21)10-20-6-2-5-17(11-20)22-7-8-23-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3
InChIKeyLRZFYQYKGPCKCK-UHFFFAOYSA-N
XLogP1.91
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane (CID 75500687) is 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane is Cc1cc(CN2CCCC3(C2)OCCO3)ccc1-n1cncn1.
What is the InChIKey of 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is LRZFYQYKGPCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-14-9-15(3-4-16(14)21-13-18-12-19-21)10-20-6-2-5-17(11-20)22-7-8-23-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3.
What are the key properties of 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane?
9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 314.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 75500687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).