4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane

C18H28N4O — CID 146070347

IUPAC4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane
SMILESC1CCC2(C1)CN(C1CCOCC1)CC2c1nc(C2CC2)n[nH]1
InChIInChI=1S/C18H28N4O/c1-2-8-18(7-1)12-22(14-5-9-23-10-6-14)11-15(18)17-19-16(20-21-17)13-3-4-13/h13-15H,1-12H2,(H,19,20,21)
InChIKeyCXDLLHNGVURJJJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.82
Rot. Bonds3

About 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane (PubChem CID 146070347) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane.

Molecular Properties

Compound Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane
PubChem CID146070347
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane
SMILESC1CCC2(C1)CN(C1CCOCC1)CC2c1nc(C2CC2)n[nH]1
InChIInChI=1S/C18H28N4O/c1-2-8-18(7-1)12-22(14-5-9-23-10-6-14)11-15(18)17-19-16(20-21-17)13-3-4-13/h13-15H,1-12H2,(H,19,20,21)
InChIKeyCXDLLHNGVURJJJ-UHFFFAOYSA-N
XLogP2.82
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane?
The IUPAC name of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane (CID 146070347) is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane.
What is the SMILES notation for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane?
The canonical SMILES for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane is C1CCC2(C1)CN(C1CCOCC1)CC2c1nc(C2CC2)n[nH]1.
What is the InChIKey of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane?
The InChIKey is CXDLLHNGVURJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-8-18(7-1)12-22(14-5-9-23-10-6-14)11-15(18)17-19-16(20-21-17)13-3-4-13/h13-15H,1-12H2,(H,19,20,21).
What are the key properties of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane?
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane has a molecular weight of 316.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane is sourced from PubChem (CID 146070347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).