(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C15H19ClN4O — CID 101393824

IUPAC(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@H]2c1nnc2ccc(Cl)nn12
InChIInChI=1S/C15H19ClN4O/c1-14(2)8-6-7-15(14,3)12(21)11(8)13-18-17-10-5-4-9(16)19-20(10)13/h4-5,8,11-12,21H,6-7H2,1-3H3/t8-,11+,12-,15+/m1/s1
InChIKeySLMHKRUEOBYBSF-JDSYJXLJSA-N
MW306.80 g/mol
LogP2.68
Rot. Bonds1

About (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 101393824) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID101393824
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@H]2c1nnc2ccc(Cl)nn12
InChIInChI=1S/C15H19ClN4O/c1-14(2)8-6-7-15(14,3)12(21)11(8)13-18-17-10-5-4-9(16)19-20(10)13/h4-5,8,11-12,21H,6-7H2,1-3H3/t8-,11+,12-,15+/m1/s1
InChIKeySLMHKRUEOBYBSF-JDSYJXLJSA-N
XLogP2.68
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 101393824) is (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@H]2c1nnc2ccc(Cl)nn12.
What is the InChIKey of (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is SLMHKRUEOBYBSF-JDSYJXLJSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-14(2)8-6-7-15(14,3)12(21)11(8)13-18-17-10-5-4-9(16)19-20(10)13/h4-5,8,11-12,21H,6-7H2,1-3H3/t8-,11+,12-,15+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 306.80 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 101393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).