[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate

C14H13F3N4O3 — CID 59581591

IUPAC[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C(=O)Nc2nc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C14H13F3N4O3/c1-7-4-9(6-10(5-7)24-8(2)22)11(23)18-13-19-12(14(15,16)17)20-21(13)3/h4-6H,1-3H3,(H,18,19,20,23)
InChIKeySVTQJCFOXFTCEC-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.32
Rot. Bonds3

About [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate

[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate (PubChem CID 59581591) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
PubChem CID59581591
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C(=O)Nc2nc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C14H13F3N4O3/c1-7-4-9(6-10(5-7)24-8(2)22)11(23)18-13-19-12(14(15,16)17)20-21(13)3/h4-6H,1-3H3,(H,18,19,20,23)
InChIKeySVTQJCFOXFTCEC-UHFFFAOYSA-N
XLogP2.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trimethyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
CID 91455987
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-oxopyridine-4-carboxamide
CID 171679266
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 171679225
N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 171679265
3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]imidazole-4-carboxamide
CID 171679215
4-chloro-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 171679236
4-imidazol-1-yl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
CID 171679272
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 171679270
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 122141336
[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 122548272
3-bromo-5-methyl-N-(4-methyl-1,2,4-triazol-3-yl)benzamide
CID 99703368
4-methyl-N-[5-oxo-2-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135520826

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate (CID 59581591) is [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C)cc(C(=O)Nc2nc(C(F)(F)F)nn2C)c1.
What is the InChIKey of [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is SVTQJCFOXFTCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-7-4-9(6-10(5-7)24-8(2)22)11(23)18-13-19-12(14(15,16)17)20-21(13)3/h4-6H,1-3H3,(H,18,19,20,23).
What are the key properties of [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
[3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 342.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 59581591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).