methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate

C19H15F3N4O3 — CID 30886971

IUPACmethyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C19H15F3N4O3/c1-29-18(28)13-8-6-12(7-9-13)10-23-17(27)15-11-26(25-24-15)16-5-3-2-4-14(16)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyXWKRZEOLWYOGQZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 30886971) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
PubChem CID30886971
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Namemethyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C19H15F3N4O3/c1-29-18(28)13-8-6-12(7-9-13)10-23-17(27)15-11-26(25-24-15)16-5-3-2-4-14(16)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyXWKRZEOLWYOGQZ-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 39089231
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
CID 39917454
N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46438173
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119575873
1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate (CID 30886971) is methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)cc1.
What is the InChIKey of methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is XWKRZEOLWYOGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-29-18(28)13-8-6-12(7-9-13)10-23-17(27)15-11-26(25-24-15)16-5-3-2-4-14(16)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27).
What are the key properties of methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 404.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 30886971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).