3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

C19H19ClN4O4 — CID 100922863

IUPAC3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1(C)OC2[C@@H](c3nnc4ccc(Cl)nn34)O[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C19H19ClN4O4/c1-19(2)27-14-15(17-22-21-13-9-8-12(20)23-24(13)17)26-18(16(14)28-19)25-10-11-6-4-3-5-7-11/h3-9,14-16,18H,10H2,1-2H3/t14?,15-,16+,18+/m0/s1
InChIKeyXTRSVXAJNPYMOP-KWZXVHAESA-N
MW402.84 g/mol
LogP2.91
Rot. Bonds4

About 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 100922863) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID100922863
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1(C)OC2[C@@H](c3nnc4ccc(Cl)nn34)O[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C19H19ClN4O4/c1-19(2)27-14-15(17-22-21-13-9-8-12(20)23-24(13)17)26-18(16(14)28-19)25-10-11-6-4-3-5-7-11/h3-9,14-16,18H,10H2,1-2H3/t14?,15-,16+,18+/m0/s1
InChIKeyXTRSVXAJNPYMOP-KWZXVHAESA-N
XLogP2.91
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 100922864
4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
CID 22992065
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592
3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
CID 59094532
(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11120486
(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
CID 102411399
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine (CID 100922863) is 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine is CC1(C)OC2[C@@H](c3nnc4ccc(Cl)nn34)O[C@@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XTRSVXAJNPYMOP-KWZXVHAESA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-19(2)27-14-15(17-22-21-13-9-8-12(20)23-24(13)17)26-18(16(14)28-19)25-10-11-6-4-3-5-7-11/h3-9,14-16,18H,10H2,1-2H3/t14?,15-,16+,18+/m0/s1.
What are the key properties of 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 402.84 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 100922863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).