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

C9H7F3N4O2 — CID 83401721

IUPACethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ncnn2c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c1-2-18-7(17)5-3-13-8-14-4-15-16(8)6(5)9(10,11)12/h3-4H,2H2,1H3
InChIKeyWWTZPOYDKSQQHH-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.32
Rot. Bonds2

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

ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 83401721) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.18 g/mol. Its IUPAC name is ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID83401721
Molecular FormulaC9H7F3N4O2
Molecular Weight260.18 g/mol
Exact Mass260.05
IUPAC Nameethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ncnn2c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c1-2-18-7(17)5-3-13-8-14-4-15-16(8)6(5)9(10,11)12/h3-4H,2H2,1H3
InChIKeyWWTZPOYDKSQQHH-UHFFFAOYSA-N
XLogP1.32
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2737153
Ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 698967
Ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2736420
Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2780355
Ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22744070
Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 699040
Ethyl 6-bromo-2-methylpyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 13425204
Ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2809025
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
Methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809135
Ethyl 2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 10777931
Ethyl 2-(1h-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 122366518

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 83401721) is ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2ncnn2c1C(F)(F)F.
What is the InChIKey of ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WWTZPOYDKSQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c1-2-18-7(17)5-3-13-8-14-4-15-16(8)6(5)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 260.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 83401721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).