ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H15F5N4O3 — CID 3925908

IUPACethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F5N4O3/c1-3-28-13(27)11-8(2)23-16-24-14(17(20,21)22)25-26(16)12(11)9-4-6-10(7-5-9)29-15(18)19/h4-7,12,15H,3H2,1-2H3,(H,23,24,25)
InChIKeyUCRJWTXNUUBBTJ-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.75
Rot. Bonds5

About ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3925908) has the molecular formula C17H15F5N4O3 and a molecular weight of 418.32 g/mol. Its IUPAC name is ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3925908
Molecular FormulaC17H15F5N4O3
Molecular Weight418.32 g/mol
Exact Mass418.11
IUPAC Nameethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15F5N4O3/c1-3-28-13(27)11-8(2)23-16-24-14(17(20,21)22)25-26(16)12(11)9-4-6-10(7-5-9)29-15(18)19/h4-7,12,15H,3H2,1-2H3,(H,23,24,25)
InChIKeyUCRJWTXNUUBBTJ-UHFFFAOYSA-N
XLogP3.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3925908) is ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2C1c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UCRJWTXNUUBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O3/c1-3-28-13(27)11-8(2)23-16-24-14(17(20,21)22)25-26(16)12(11)9-4-6-10(7-5-9)29-15(18)19/h4-7,12,15H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 418.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).