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

C16H15F3N4O2 — CID 136667750

IUPACethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H15F3N4O2/c1-3-25-14(24)11-12(10-6-4-9(2)5-7-10)23-15(20-8-21-23)22-13(11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyKXMFGZYOVBRYGR-LBPRGKRZSA-N
MW352.32 g/mol
LogP2.98
Rot. Bonds3

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

ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136667750) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136667750
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Nameethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H15F3N4O2/c1-3-25-14(24)11-12(10-6-4-9(2)5-7-10)23-15(20-8-21-23)22-13(11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyKXMFGZYOVBRYGR-LBPRGKRZSA-N
XLogP2.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(2-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 141287709
ethyl 7-(1-ethyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135636362
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136698478
ethyl (7R)-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140750
ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218843
2-propan-2-yloxyethyl 5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477287
ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090227
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136667750) is ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KXMFGZYOVBRYGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-3-25-14(24)11-12(10-6-4-9(2)5-7-10)23-15(20-8-21-23)22-13(11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 352.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136667750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).