N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H16F3N5O2 — CID 1230029

IUPACN-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-31-15-9-7-13(8-10-15)12-25-19(30)18-27-20-26-16(14-5-3-2-4-6-14)11-17(21(22,23)24)29(20)28-18/h2-11H,12H2,1H3,(H,25,30)
InChIKeyZQIXPHJLGLEQLE-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.75
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1230029) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1230029
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-31-15-9-7-13(8-10-15)12-25-19(30)18-27-20-26-16(14-5-3-2-4-6-14)11-17(21(22,23)24)29(20)28-18/h2-11H,12H2,1H3,(H,25,30)
InChIKeyZQIXPHJLGLEQLE-UHFFFAOYSA-N
XLogP3.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1230029) is N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZQIXPHJLGLEQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-31-15-9-7-13(8-10-15)12-25-19(30)18-27-20-26-16(14-5-3-2-4-6-14)11-17(21(22,23)24)29(20)28-18/h2-11H,12H2,1H3,(H,25,30).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 427.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1230029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).