methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C16H13F2N5O3 — CID 1093900

IUPACmethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIInChI=1S/C16H13F2N5O3/c1-8-7-11(12(17)18)23-16(19-8)21-13(22-23)14(24)20-10-6-4-3-5-9(10)15(25)26-2/h3-7,12H,1-2H3,(H,20,24)
InChIKeyAYVJJMMCMMZNLT-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1093900) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1093900
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Namemethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIInChI=1S/C16H13F2N5O3/c1-8-7-11(12(17)18)23-16(19-8)21-13(22-23)14(24)20-10-6-4-3-5-9(10)15(25)26-2/h3-7,12H,1-2H3,(H,20,24)
InChIKeyAYVJJMMCMMZNLT-UHFFFAOYSA-N
XLogP2.41
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1093900) is methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1.
What is the InChIKey of methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is AYVJJMMCMMZNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-8-7-11(12(17)18)23-16(19-8)21-13(22-23)14(24)20-10-6-4-3-5-9(10)15(25)26-2/h3-7,12H,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 361.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1093900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).