2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

C12H15F3N6O — CID 155497986

IUPAC2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2c(C)ncn2C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c1-7-10(20(3)6-17-7)11-18-8(4-9(22)16-2)19-21(11)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,16,22)
InChIKeyFKKMSDFFESUYRX-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.84
Rot. Bonds4

About 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 155497986) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID155497986
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2c(C)ncn2C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c1-7-10(20(3)6-17-7)11-18-8(4-9(22)16-2)19-21(11)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,16,22)
InChIKeyFKKMSDFFESUYRX-UHFFFAOYSA-N
XLogP0.84
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-5-methyl-1H-1,2,4-triazole
CID 166698057
3-methyl-5-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 136237787
N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide dihydrochloride
CID 155495271
N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride
CID 155941177
N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxamide
CID 155952802
2-{1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 72896730
N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 90652322
N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide
CID 90652452
3,5-dimethyl-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]imidazole-4-carboxamide
CID 129611522
3,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]imidazole-4-carboxamide
CID 129611523
1,4-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
CID 131902310
1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1,4-diazepane
CID 134700261

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 155497986) is 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2c(C)ncn2C)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is FKKMSDFFESUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-7-10(20(3)6-17-7)11-18-8(4-9(22)16-2)19-21(11)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,16,22).
What are the key properties of 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 316.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 155497986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).