(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H12F5N5OS — CID 86274838

IUPAC(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F5N5OS/c1-8-13-24-25-14(12-7-29-16(23-12)17(20,21)22)27(13)5-4-26(8)15(28)9-2-3-10(18)11(19)6-9/h2-3,6-8H,4-5H2,1H3/t8-/m1/s1
InChIKeyKTZUFWFRVQNNLJ-MRVPVSSYSA-N
MW429.37 g/mol
LogP3.92
Rot. Bonds2

About (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 86274838) has the molecular formula C17H12F5N5OS and a molecular weight of 429.37 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID86274838
Molecular FormulaC17H12F5N5OS
Molecular Weight429.37 g/mol
Exact Mass429.07
IUPAC Name(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F5N5OS/c1-8-13-24-25-14(12-7-29-16(23-12)17(20,21)22)27(13)5-4-26(8)15(28)9-2-3-10(18)11(19)6-9/h2-3,6-8H,4-5H2,1H3/t8-/m1/s1
InChIKeyKTZUFWFRVQNNLJ-MRVPVSSYSA-N
XLogP3.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(8R)-3-(2-cyclopropyl-1,3-thiazol-4-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4-difluorophenyl)methanone
CID 155711731
[8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,4-trifluorophenyl)methanone
CID 122587853
[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,4-trifluorophenyl)methanone
CID 86274839
[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4,5-trifluorophenyl)methanone
CID 122595701
(4-fluorophenyl)-[(8S)-8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67451093
[3-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
CID 67451720
[8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone
CID 71225138
[(8S)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71225035
[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 53482657
(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370987
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 86275208
(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67452275

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 86274838) is (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is KTZUFWFRVQNNLJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H12F5N5OS/c1-8-13-24-25-14(12-7-29-16(23-12)17(20,21)22)27(13)5-4-26(8)15(28)9-2-3-10(18)11(19)6-9/h2-3,6-8H,4-5H2,1H3/t8-/m1/s1.
What are the key properties of (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 429.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 86274838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).