2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C11H15F3N4O3 — CID 71793627

IUPAC2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NCC2CCCO2)c1=O
InChIInChI=1S/C11H15F3N4O3/c1-17-9(11(12,13)14)16-18(10(17)20)6-8(19)15-5-7-3-2-4-21-7/h7H,2-6H2,1H3,(H,15,19)
InChIKeyKTVSBCLBPDEQJQ-UHFFFAOYSA-N
MW308.26 g/mol
LogP-0.10
Rot. Bonds4

About 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 71793627) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID71793627
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NCC2CCCO2)c1=O
InChIInChI=1S/C11H15F3N4O3/c1-17-9(11(12,13)14)16-18(10(17)20)6-8(19)15-5-7-3-2-4-21-7/h7H,2-6H2,1H3,(H,15,19)
InChIKeyKTVSBCLBPDEQJQ-UHFFFAOYSA-N
XLogP-0.10
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623
2-(1,3-dioxolan-2-ylmethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 90542324
N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530729
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7335205
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4768711
N-[[(2R)-oxolan-2-yl]methyl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide
CID 164637207
N-[[(2S)-oxolan-2-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379923
N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 163344737
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
N-(oxolan-2-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078872

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 71793627) is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Cn1c(C(F)(F)F)nn(CC(=O)NCC2CCCO2)c1=O.
What is the InChIKey of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KTVSBCLBPDEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-17-9(11(12,13)14)16-18(10(17)20)6-8(19)15-5-7-3-2-4-21-7/h7H,2-6H2,1H3,(H,15,19).
What are the key properties of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 308.26 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 71793627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).