7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C22H23F3N4O — CID 123633491

IUPAC7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cccc(OCc2ccc(CN3CCn4c(nnc4C(F)(F)F)C3)cc2)c1C
InChIInChI=1S/C22H23F3N4O/c1-15-4-3-5-19(16(15)2)30-14-18-8-6-17(7-9-18)12-28-10-11-29-20(13-28)26-27-21(29)22(23,24)25/h3-9H,10-14H2,1-2H3
InChIKeyFLUGQKCRYRENHP-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.51
Rot. Bonds5

About 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 123633491) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID123633491
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cccc(OCc2ccc(CN3CCn4c(nnc4C(F)(F)F)C3)cc2)c1C
InChIInChI=1S/C22H23F3N4O/c1-15-4-3-5-19(16(15)2)30-14-18-8-6-17(7-9-18)12-28-10-11-29-20(13-28)26-27-21(29)22(23,24)25/h3-9H,10-14H2,1-2H3
InChIKeyFLUGQKCRYRENHP-UHFFFAOYSA-N
XLogP4.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 123633491) is 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cccc(OCc2ccc(CN3CCn4c(nnc4C(F)(F)F)C3)cc2)c1C.
What is the InChIKey of 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is FLUGQKCRYRENHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-15-4-3-5-19(16(15)2)30-14-18-8-6-17(7-9-18)12-28-10-11-29-20(13-28)26-27-21(29)22(23,24)25/h3-9H,10-14H2,1-2H3.
What are the key properties of 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 416.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 123633491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).