5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

C18H13F3N8O2 — CID 18361783

IUPAC5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4ncn(CC(F)(F)F)n4)nn23)no1
InChIInChI=1S/C18H13F3N8O2/c1-10-6-13(27-31-10)16-24-23-15-11-4-2-3-5-12(11)17(26-29(15)16)30-7-14-22-9-28(25-14)8-18(19,20)21/h2-6,9H,7-8H2,1H3
InChIKeyDSIBJKABPJGPSI-UHFFFAOYSA-N
MW430.35 g/mol
LogP2.97
Rot. Bonds5

About 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (PubChem CID 18361783) has the molecular formula C18H13F3N8O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
PubChem CID18361783
Molecular FormulaC18H13F3N8O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4ncn(CC(F)(F)F)n4)nn23)no1
InChIInChI=1S/C18H13F3N8O2/c1-10-6-13(27-31-10)16-24-23-15-11-4-2-3-5-12(11)17(26-29(15)16)30-7-14-22-9-28(25-14)8-18(19,20)21/h2-6,9H,7-8H2,1H3
InChIKeyDSIBJKABPJGPSI-UHFFFAOYSA-N
XLogP2.97
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (CID 18361783) is 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is Cc1cc(-c2nnc3c4ccccc4c(OCc4ncn(CC(F)(F)F)n4)nn23)no1.
What is the InChIKey of 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The InChIKey is DSIBJKABPJGPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8O2/c1-10-6-13(27-31-10)16-24-23-15-11-4-2-3-5-12(11)17(26-29(15)16)30-7-14-22-9-28(25-14)8-18(19,20)21/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole has a molecular weight of 430.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 18361783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).