[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

C17H11F6N5OS — CID 122587853

IUPAC[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
SMILESCC1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H11F6N5OS/c1-7-13-25-26-14(10-6-30-16(24-10)17(21,22)23)28(13)5-4-27(7)15(29)8-2-3-9(18)12(20)11(8)19/h2-3,6-7H,4-5H2,1H3
InChIKeyUISHJVFGYAWGBZ-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.05
Rot. Bonds2

About [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

[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 (PubChem CID 122587853) has the molecular formula C17H11F6N5OS and a molecular weight of 447.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122587853
Molecular FormulaC17H11F6N5OS
Molecular Weight447.36 g/mol
Exact Mass447.06
IUPAC Name[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
SMILESCC1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H11F6N5OS/c1-7-13-25-26-14(10-6-30-16(24-10)17(21,22)23)28(13)5-4-27(7)15(29)8-2-3-9(18)12(20)11(8)19/h2-3,6-7H,4-5H2,1H3
InChIKeyUISHJVFGYAWGBZ-UHFFFAOYSA-N
XLogP4.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is UISHJVFGYAWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5OS/c1-7-13-25-26-14(10-6-30-16(24-10)17(21,22)23)28(13)5-4-27(7)15(29)8-2-3-9(18)12(20)11(8)19/h2-3,6-7H,4-5H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 447.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122587853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).