methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C14H13F3N4O2 — CID 141470532

IUPACmethyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=CN=C2NN(c3cccc(C(F)(F)F)c3)CN2C1
InChIInChI=1S/C14H13F3N4O2/c1-23-12(22)9-6-18-13-19-21(8-20(13)7-9)11-4-2-3-10(5-11)14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyWPLBTPJYGDZXMV-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 141470532) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID141470532
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=CN=C2NN(c3cccc(C(F)(F)F)c3)CN2C1
InChIInChI=1S/C14H13F3N4O2/c1-23-12(22)9-6-18-13-19-21(8-20(13)7-9)11-4-2-3-10(5-11)14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyWPLBTPJYGDZXMV-UHFFFAOYSA-N
XLogP1.72
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate
CID 142709645
methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142709644
methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503237
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7269935
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11654921
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 141470532) is methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=CN=C2NN(c3cccc(C(F)(F)F)c3)CN2C1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The InChIKey is WPLBTPJYGDZXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-23-12(22)9-6-18-13-19-21(8-20(13)7-9)11-4-2-3-10(5-11)14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 326.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 141470532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).