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

C8H9F3N4O2 — CID 136687997

IUPACmethyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C8H9F3N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyIJGBVLIAXRHAPS-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.98
Rot. Bonds1

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

methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 136687997) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID136687997
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Namemethyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C8H9F3N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyIJGBVLIAXRHAPS-UHFFFAOYSA-N
XLogP0.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2964197
methyl 4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135988484
(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974430
(5R,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974431
(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974432
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974433
Methyl 1-(3-amino-1,1,1-trifluorobutan-2-yl)-1,2,4-triazole-3-carboxylate
CID 81667384
Methyl 1-(3-amino-1,1,1-trifluoropentan-2-yl)-1,2,4-triazole-3-carboxylate
CID 81667562
(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135568935
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677745
(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677746
(5R,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677747

Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 136687997) is methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)C(C(F)(F)F)CCN2.
What is the InChIKey of methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is IJGBVLIAXRHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 250.18 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 136687997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).