5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

C21H26N8O3 — CID 155883557

IUPAC5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)C(=O)C12
InChIInChI=1S/C21H26N8O3/c1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13/h3-5,8,12,15,17,19,23-24H,6-7,9-11H2,1-2H3/t12?,15-,17+,19?/m0/s1
InChIKeyUXSPMTFCTJIBJO-OUGXULAESA-N
MW438.49 g/mol
LogP0.83
Rot. Bonds4

About 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 155883557) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID155883557
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)C(=O)C12
InChIInChI=1S/C21H26N8O3/c1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13/h3-5,8,12,15,17,19,23-24H,6-7,9-11H2,1-2H3/t12?,15-,17+,19?/m0/s1
InChIKeyUXSPMTFCTJIBJO-OUGXULAESA-N
XLogP0.83
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (CID 155883557) is 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is CC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)C(=O)C12.
What is the InChIKey of 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is UXSPMTFCTJIBJO-OUGXULAESA-N. The full InChI is InChI=1S/C21H26N8O3/c1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13/h3-5,8,12,15,17,19,23-24H,6-7,9-11H2,1-2H3/t12?,15-,17+,19?/m0/s1.
What are the key properties of 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 438.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155883557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).