3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C23H21N5O2 — CID 167757014

IUPAC3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NC4CC5(CCOC5)Oc5ccccc54)nn23)cc1
InChIInChI=1S/C23H21N5O2/c1-2-6-16(7-3-1)22-26-25-21-11-10-20(27-28(21)22)24-18-14-23(12-13-29-15-23)30-19-9-5-4-8-17(18)19/h1-11,18H,12-15H2,(H,24,27)
InChIKeyUARANQVHCDTXDC-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.89
Rot. Bonds3

About 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 167757014) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID167757014
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NC4CC5(CCOC5)Oc5ccccc54)nn23)cc1
InChIInChI=1S/C23H21N5O2/c1-2-6-16(7-3-1)22-26-25-21-11-10-20(27-28(21)22)24-18-14-23(12-13-29-15-23)30-19-9-5-4-8-17(18)19/h1-11,18H,12-15H2,(H,24,27)
InChIKeyUARANQVHCDTXDC-UHFFFAOYSA-N
XLogP3.89
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 167757014) is 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(-c2nnc3ccc(NC4CC5(CCOC5)Oc5ccccc54)nn23)cc1.
What is the InChIKey of 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UARANQVHCDTXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-2-6-16(7-3-1)22-26-25-21-11-10-20(27-28(21)22)24-18-14-23(12-13-29-15-23)30-19-9-5-4-8-17(18)19/h1-11,18H,12-15H2,(H,24,27).
What are the key properties of 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 399.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-spiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 167757014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).