6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

C36H38BClF12N10O4 — CID 159655939

IUPAC6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC.C.C[C@H](Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cn1)C(F)(F)F.C[C@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cnc(Cl)cn12
InChIInChI=1S/C14H19BF3NO3.C14H9F6N5O.C6H2ClF3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-7(13(15,16)17)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)14(18,19)20;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h6-9H,1-5H3;2-7H,1H3;1-2H;2*1H4/t9-;7-;;;/m00.../s1
InChIKeyMSEFJPFWXOYXMN-FJTGWAPSSA-N
MW949.01 g/mol
LogP9.31
Rot. Bonds6

About 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 159655939) has the molecular formula C36H38BClF12N10O4 and a molecular weight of 949.01 g/mol. Its IUPAC name is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID159655939
Molecular FormulaC36H38BClF12N10O4
Molecular Weight949.01 g/mol
Exact Mass948.27
IUPAC Name6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC.C.C[C@H](Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cn1)C(F)(F)F.C[C@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cnc(Cl)cn12
InChIInChI=1S/C14H19BF3NO3.C14H9F6N5O.C6H2ClF3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-7(13(15,16)17)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)14(18,19)20;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h6-9H,1-5H3;2-7H,1H3;1-2H;2*1H4/t9-;7-;;;/m00.../s1
InChIKeyMSEFJPFWXOYXMN-FJTGWAPSSA-N
XLogP9.31
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.01
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 159655939) is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is C.C.C[C@H](Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cn1)C(F)(F)F.C[C@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cnc(Cl)cn12.
What is the InChIKey of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is MSEFJPFWXOYXMN-FJTGWAPSSA-N. The full InChI is InChI=1S/C14H19BF3NO3.C14H9F6N5O.C6H2ClF3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-7(13(15,16)17)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)14(18,19)20;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h6-9H,1-5H3;2-7H,1H3;1-2H;2*1H4/t9-;7-;;;/m00.../s1.
What are the key properties of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 949.01 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 159655939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).