3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

C20H14N6O — CID 127046394

IUPAC3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H14N6O/c27-16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12,27H,10H2
InChIKeyXUTBQCWZDDWADF-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.03
Rot. Bonds3

About 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 127046394) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

Compound Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
PubChem CID127046394
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H14N6O/c27-16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12,27H,10H2
InChIKeyXUTBQCWZDDWADF-UHFFFAOYSA-N
XLogP3.03
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol with MolForge

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Related Compounds

3-[7-(3-Hydroxyphenyl)pteridin-6-yl]phenol
CID 17755300
3-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708239
6-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127046732
3-hydroxybenzaldehyde (8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone
CID 9566753
2-Methyl-1-{2-[4-(4-methyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-ol
CID 10475519
3-(7-Amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 11188787
4-[(6-Phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
CID 11381132
4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 44223353
3-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 44530402
3-(7-Amino-2-methyl-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 46891226
3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
3-(6-Quinolylmethyl)-6-(4-benzyloxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405872

Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 127046394) is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.
What is the SMILES notation for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The canonical SMILES for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is Oc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The InChIKey is XUTBQCWZDDWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c27-16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12,27H,10H2.
What are the key properties of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 354.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 127046394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).