2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C9H8F3N5OS — CID 106784772

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESNCc1cn(CC(=O)c2cnc(C(F)(F)F)s2)nn1
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)8-14-2-7(19-8)6(18)4-17-3-5(1-13)15-16-17/h2-3H,1,4,13H2
InChIKeyAQFOEHFCBKRJTI-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.10
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 106784772) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID106784772
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESNCc1cn(CC(=O)c2cnc(C(F)(F)F)s2)nn1
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)8-14-2-7(19-8)6(18)4-17-3-5(1-13)15-16-17/h2-3H,1,4,13H2
InChIKeyAQFOEHFCBKRJTI-UHFFFAOYSA-N
XLogP1.10
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 113314088
2-piperazin-1-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784658
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
3-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784989
2-amino-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-1-one
CID 106784643
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784634
3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
2-[4-(aminomethyl)triazol-1-yl]-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 115459344
2-(1,3-dioxolan-2-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106785008
3-(4-methylphenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 106784772) is 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is NCc1cn(CC(=O)c2cnc(C(F)(F)F)s2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is AQFOEHFCBKRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c10-9(11,12)8-14-2-7(19-8)6(18)4-17-3-5(1-13)15-16-17/h2-3H,1,4,13H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 291.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 106784772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).