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

C16H12F5N5O2 — CID 3245985

IUPAC7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIInChI=1S/C16H12F5N5O2/c1-7-5-10(12(17)18)26-15(22-7)24-13(25-26)14(27)23-9-6-8(16(19,20)21)3-4-11(9)28-2/h3-6,12H,1-2H3,(H,23,27)
InChIKeyFLPRLABMALXGGV-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.65
Rot. Bonds4

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

7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3245985) has the molecular formula C16H12F5N5O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3245985
Molecular FormulaC16H12F5N5O2
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Name7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIInChI=1S/C16H12F5N5O2/c1-7-5-10(12(17)18)26-15(22-7)24-13(25-26)14(27)23-9-6-8(16(19,20)21)3-4-11(9)28-2/h3-6,12H,1-2H3,(H,23,27)
InChIKeyFLPRLABMALXGGV-UHFFFAOYSA-N
XLogP3.65
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 3245985) is 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1.
What is the InChIKey of 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FLPRLABMALXGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5O2/c1-7-5-10(12(17)18)26-15(22-7)24-13(25-26)14(27)23-9-6-8(16(19,20)21)3-4-11(9)28-2/h3-6,12H,1-2H3,(H,23,27).
What are the key properties of 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3245985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).