[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate

C17H16FN5O2 — CID 66995464

IUPAC[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate
SMILESO=C(OCC1CCCN1c1ccnc2ncnn12)c1cccc(F)c1
InChIInChI=1S/C17H16FN5O2/c18-13-4-1-3-12(9-13)16(24)25-10-14-5-2-8-22(14)15-6-7-19-17-20-11-21-23(15)17/h1,3-4,6-7,9,11,14H,2,5,8,10H2
InChIKeyAXXDNQPYXMFULI-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.09
Rot. Bonds4

About [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate

[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate (PubChem CID 66995464) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate.

Molecular Properties

Compound Name[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate
PubChem CID66995464
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate
SMILESO=C(OCC1CCCN1c1ccnc2ncnn12)c1cccc(F)c1
InChIInChI=1S/C17H16FN5O2/c18-13-4-1-3-12(9-13)16(24)25-10-14-5-2-8-22(14)15-6-7-19-17-20-11-21-23(15)17/h1,3-4,6-7,9,11,14H,2,5,8,10H2
InChIKeyAXXDNQPYXMFULI-UHFFFAOYSA-N
XLogP2.09
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate (CID 66995464) is [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate is O=C(OCC1CCCN1c1ccnc2ncnn12)c1cccc(F)c1.
What is the InChIKey of [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate?
The InChIKey is AXXDNQPYXMFULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-13-4-1-3-12(9-13)16(24)25-10-14-5-2-8-22(14)15-6-7-19-17-20-11-21-23(15)17/h1,3-4,6-7,9,11,14H,2,5,8,10H2.
What are the key properties of [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate?
[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate has a molecular weight of 341.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate is sourced from PubChem (CID 66995464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).