methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate

C12H9F3N4O4 — CID 90034071

IUPACmethyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C12H9F3N4O4/c1-22-10(21)8-16-11(19-18-8)17-9(20)6-4-2-3-5-7(6)23-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,20)
InChIKeyGZPNCLCYKYZZDR-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 90034071) has the molecular formula C12H9F3N4O4 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID90034071
Molecular FormulaC12H9F3N4O4
Molecular Weight330.22 g/mol
Exact Mass330.06
IUPAC Namemethyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C12H9F3N4O4/c1-22-10(21)8-16-11(19-18-8)17-9(20)6-4-2-3-5-7(6)23-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,20)
InChIKeyGZPNCLCYKYZZDR-UHFFFAOYSA-N
XLogP1.74
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate (CID 90034071) is methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1.
What is the InChIKey of methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is GZPNCLCYKYZZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O4/c1-22-10(21)8-16-11(19-18-8)17-9(20)6-4-2-3-5-7(6)23-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,20).
What are the key properties of methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 330.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethoxy)benzoyl]amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 90034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).