[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol

C22H18N6O3 — CID 123817520

IUPAC[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5ccc(CO)cc5)nn34)ccnc2c1
InChIInChI=1S/C22H18N6O3/c1-30-16-6-7-17-18(10-16)23-9-8-20(17)31-13-21-25-26-22-24-11-19(27-28(21)22)15-4-2-14(12-29)3-5-15/h2-11,29H,12-13H2,1H3
InChIKeyYSPFBZMJBPPCMH-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.81
Rot. Bonds6

About [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol

[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol (PubChem CID 123817520) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol
PubChem CID123817520
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5ccc(CO)cc5)nn34)ccnc2c1
InChIInChI=1S/C22H18N6O3/c1-30-16-6-7-17-18(10-16)23-9-8-20(17)31-13-21-25-26-22-24-11-19(27-28(21)22)15-4-2-14(12-29)3-5-15/h2-11,29H,12-13H2,1H3
InChIKeyYSPFBZMJBPPCMH-UHFFFAOYSA-N
XLogP2.81
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol?
The IUPAC name of [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol (CID 123817520) is [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol.
What is the SMILES notation for [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol?
The canonical SMILES for [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol is COc1ccc2c(OCc3nnc4ncc(-c5ccc(CO)cc5)nn34)ccnc2c1.
What is the InChIKey of [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol?
The InChIKey is YSPFBZMJBPPCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-30-16-6-7-17-18(10-16)23-9-8-20(17)31-13-21-25-26-22-24-11-19(27-28(21)22)15-4-2-14(12-29)3-5-15/h2-11,29H,12-13H2,1H3.
What are the key properties of [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol?
[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol has a molecular weight of 414.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]methanol is sourced from PubChem (CID 123817520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).