[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C20H13F4N5O2 — CID 154863792

IUPAC[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C20H13F4N5O2/c21-13-4-1-11(2-5-13)17-14-9-12(3-6-15(14)27-31-17)18(30)28-7-8-29-16(10-28)25-26-19(29)20(22,23)24/h1-6,9H,7-8,10H2
InChIKeyHNALKGASSVLCJE-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.90
Rot. Bonds2

About [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 154863792) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID154863792
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C20H13F4N5O2/c21-13-4-1-11(2-5-13)17-14-9-12(3-6-15(14)27-31-17)18(30)28-7-8-29-16(10-28)25-26-19(29)20(22,23)24/h1-6,9H,7-8,10H2
InChIKeyHNALKGASSVLCJE-UHFFFAOYSA-N
XLogP3.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 154863792) is [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is HNALKGASSVLCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c21-13-4-1-11(2-5-13)17-14-9-12(3-6-15(14)27-31-17)18(30)28-7-8-29-16(10-28)25-26-19(29)20(22,23)24/h1-6,9H,7-8,10H2.
What are the key properties of [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 431.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 154863792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).