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

C12H12FN5O2 — CID 136775733

IUPACmethyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(F)cn1)CCN2
InChIInChI=1S/C12H12FN5O2/c1-20-11(19)10-16-12-14-5-4-9(18(12)17-10)8-3-2-7(13)6-15-8/h2-3,6,9H,4-5H2,1H3,(H,14,16,17)
InChIKeyOWEXCTMEGJCIPZ-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.00
Rot. Bonds2

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

methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 136775733) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID136775733
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Namemethyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(F)cn1)CCN2
InChIInChI=1S/C12H12FN5O2/c1-20-11(19)10-16-12-14-5-4-9(18(12)17-10)8-3-2-7(13)6-15-8/h2-3,6,9H,4-5H2,1H3,(H,14,16,17)
InChIKeyOWEXCTMEGJCIPZ-UHFFFAOYSA-N
XLogP1.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 7-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775723
methyl 7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775739
methyl 2-[7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetate
CID 136775985
7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775701
9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
CID 136841337
2-(2,2-dimethylpropyl)-7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841073
methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
CID 136709658
methyl 2-methyl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837826
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775699
methyl 7-ethyl-6-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775729

Frequently Asked Questions

What is the IUPAC name of methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 136775733) is methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)C(c1ccc(F)cn1)CCN2.
What is the InChIKey of methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is OWEXCTMEGJCIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-20-11(19)10-16-12-14-5-4-9(18(12)17-10)8-3-2-7(13)6-15-8/h2-3,6,9H,4-5H2,1H3,(H,14,16,17).
What are the key properties of methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 136775733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).