2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

C17H17FN6O3 — CID 3240452

IUPAC2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C17H17FN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)
InChIKeySRQHTJJNRLWMET-UHFFFAOYSA-N
MW372.36 g/mol
LogP0.41
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3240452) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3240452
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC Name2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C17H17FN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)
InChIKeySRQHTJJNRLWMET-UHFFFAOYSA-N
XLogP0.41
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3240452) is 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SRQHTJJNRLWMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25).
What are the key properties of 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 372.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3240452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).