4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol

C20H20F3N5O3 — CID 175761050

IUPAC4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol
SMILESCC1C(O)=C(CO)C(CO)=CN1C1=Nn2c(nnc2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N5O3/c1-11-18(31)14(10-30)12(9-29)8-27(11)17-7-6-16-24-25-19(28(16)26-17)13-4-2-3-5-15(13)20(21,22)23/h2-5,8,11,29-31H,6-7,9-10H2,1H3
InChIKeySLNMDYMZWPFBBI-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.46
Rot. Bonds3

About 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol

4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol (PubChem CID 175761050) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol
PubChem CID175761050
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol
SMILESCC1C(O)=C(CO)C(CO)=CN1C1=Nn2c(nnc2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N5O3/c1-11-18(31)14(10-30)12(9-29)8-27(11)17-7-6-16-24-25-19(28(16)26-17)13-4-2-3-5-15(13)20(21,22)23/h2-5,8,11,29-31H,6-7,9-10H2,1H3
InChIKeySLNMDYMZWPFBBI-UHFFFAOYSA-N
XLogP2.46
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol (CID 175761050) is 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol is CC1C(O)=C(CO)C(CO)=CN1C1=Nn2c(nnc2-c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol?
The InChIKey is SLNMDYMZWPFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-11-18(31)14(10-30)12(9-29)8-27(11)17-7-6-16-24-25-19(28(16)26-17)13-4-2-3-5-15(13)20(21,22)23/h2-5,8,11,29-31H,6-7,9-10H2,1H3.
What are the key properties of 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol?
4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol has a molecular weight of 435.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2H-pyridin-3-ol is sourced from PubChem (CID 175761050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).