5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one

C18H16ClN7O3 — CID 139486456

IUPAC5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one
SMILESCn1nnc2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C18H16ClN7O3/c1-25-16-13(22-24-25)7-20-26(18(16)27)8-15-21-17(23-29-15)11-6-14(28-9-11)10-2-4-12(19)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3/t11-,14+/m0/s1
InChIKeyKBJLJHMMMFHLOW-SMDDNHRTSA-N
MW413.83 g/mol
LogP1.85
Rot. Bonds4

About 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one

5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one (PubChem CID 139486456) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one
PubChem CID139486456
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one
SMILESCn1nnc2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C18H16ClN7O3/c1-25-16-13(22-24-25)7-20-26(18(16)27)8-15-21-17(23-29-15)11-6-14(28-9-11)10-2-4-12(19)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3/t11-,14+/m0/s1
InChIKeyKBJLJHMMMFHLOW-SMDDNHRTSA-N
XLogP1.85
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one with MolForge

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Related Compounds

Nedizantrep
CID 139486484
Trpa1-IN-1
CID 139486474
US10710994, Example 32
CID 139486465
US10710994, Example 76
CID 139486507
US10710994, Example 35
CID 139486521
US10710994, Example 56
CID 139486530
US10710994, Example 12
CID 139486544
US10710994, Example 106
CID 139486565
US10710994, Example 39
CID 139486537
US10710994, Example 107
CID 155883551
US11136336, WO2017/060488 Example 90
CID 126752196
US10710994, Example 17
CID 139486434

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one (CID 139486456) is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one is Cn1nnc2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one?
The InChIKey is KBJLJHMMMFHLOW-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-25-16-13(22-24-25)7-20-26(18(16)27)8-15-21-17(23-29-15)11-6-14(28-9-11)10-2-4-12(19)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one?
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one has a molecular weight of 413.83 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 139486456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).