tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

C15H19FN6O2 — CID 90409189

IUPACtert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESCC1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FN6O2/c1-9-12-11(5-6-21(9)14(23)24-15(2,3)4)22(20-19-12)13-17-7-10(16)8-18-13/h7-9H,5-6H2,1-4H3
InChIKeyMCJWJGUXOYGBDP-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 90409189) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
PubChem CID90409189
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESCC1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FN6O2/c1-9-12-11(5-6-21(9)14(23)24-15(2,3)4)22(20-19-12)13-17-7-10(16)8-18-13/h7-9H,5-6H2,1-4H3
InChIKeyMCJWJGUXOYGBDP-UHFFFAOYSA-N
XLogP2.05
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (CID 90409189) is tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is CC1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MCJWJGUXOYGBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-9-12-11(5-6-21(9)14(23)24-15(2,3)4)22(20-19-12)13-17-7-10(16)8-18-13/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 334.36 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 90409189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).