[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H16F2N4O4 — CID 43065204

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2ccc(OC(F)F)c(OC)c2)cnc2ncnn12
InChIInChI=1S/C17H16F2N4O4/c1-3-12-11(7-20-17-21-9-22-23(12)17)15(24)26-8-10-4-5-13(27-16(18)19)14(6-10)25-2/h4-7,9,16H,3,8H2,1-2H3
InChIKeyOGPWARONOIWXHY-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.65
Rot. Bonds7

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 43065204) has the molecular formula C17H16F2N4O4 and a molecular weight of 378.34 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID43065204
Molecular FormulaC17H16F2N4O4
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2ccc(OC(F)F)c(OC)c2)cnc2ncnn12
InChIInChI=1S/C17H16F2N4O4/c1-3-12-11(7-20-17-21-9-22-23(12)17)15(24)26-8-10-4-5-13(27-16(18)19)14(6-10)25-2/h4-7,9,16H,3,8H2,1-2H3
InChIKeyOGPWARONOIWXHY-UHFFFAOYSA-N
XLogP2.65
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 43065204) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCc2ccc(OC(F)F)c(OC)c2)cnc2ncnn12.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OGPWARONOIWXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O4/c1-3-12-11(7-20-17-21-9-22-23(12)17)15(24)26-8-10-4-5-13(27-16(18)19)14(6-10)25-2/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 43065204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).