3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C12H13FN4O — CID 81284147

IUPAC3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(-c2nnc3n2CCNC3)ccc1F
InChIInChI=1S/C12H13FN4O/c1-18-10-6-8(2-3-9(10)13)12-16-15-11-7-14-4-5-17(11)12/h2-3,6,14H,4-5,7H2,1H3
InChIKeyHJRQKCIQNSOFAR-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.20
Rot. Bonds2

About 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 81284147) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID81284147
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(-c2nnc3n2CCNC3)ccc1F
InChIInChI=1S/C12H13FN4O/c1-18-10-6-8(2-3-9(10)13)12-16-15-11-7-14-4-5-17(11)12/h2-3,6,14H,4-5,7H2,1H3
InChIKeyHJRQKCIQNSOFAR-UHFFFAOYSA-N
XLogP1.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 81284147) is 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is COc1cc(-c2nnc3n2CCNC3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is HJRQKCIQNSOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-18-10-6-8(2-3-9(10)13)12-16-15-11-7-14-4-5-17(11)12/h2-3,6,14H,4-5,7H2,1H3.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 248.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 81284147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).