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

C13H14F3N5OS — CID 56794271

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cs1
InChIInChI=1S/C13H14F3N5OS/c1-7(2)10-17-8(6-23-10)11(22)20-3-4-21-9(5-20)18-19-12(21)13(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyJPCBYUFHLDOOBK-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.53
Rot. Bonds2

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

(2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 56794271) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID56794271
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cs1
InChIInChI=1S/C13H14F3N5OS/c1-7(2)10-17-8(6-23-10)11(22)20-3-4-21-9(5-20)18-19-12(21)13(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyJPCBYUFHLDOOBK-UHFFFAOYSA-N
XLogP2.53
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 53569417
N,N-dimethyl-2-[4-[(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 53618699
2-(2-ethyl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 72129390
2-[4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 72140097
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72142680
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 72142693
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 72142701
4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine
CID 72838261
2-methyl-N-((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)thiazole-4-carboxamide
CID 121022025
8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
CID 122587775
1,3-thiazol-4-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576207
(2-amino-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576754

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 56794271) is (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC(C)c1nc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is JPCBYUFHLDOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-7(2)10-17-8(6-23-10)11(22)20-3-4-21-9(5-20)18-19-12(21)13(14,15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 345.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 56794271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).