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

C20H23F3N4O2 — CID 91956985

IUPAC[4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCn4c(nnc4C(F)(F)F)C3C)CCOCC2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-13-3-5-15(6-4-13)19(7-11-29-12-8-19)18(28)26-9-10-27-16(14(26)2)24-25-17(27)20(21,22)23/h3-6,14H,7-12H2,1-2H3
InChIKeyNSHBYHJYKDDOJK-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.26
Rot. Bonds2

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

[4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956985) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956985
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCn4c(nnc4C(F)(F)F)C3C)CCOCC2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-13-3-5-15(6-4-13)19(7-11-29-12-8-19)18(28)26-9-10-27-16(14(26)2)24-25-17(27)20(21,22)23/h3-6,14H,7-12H2,1-2H3
InChIKeyNSHBYHJYKDDOJK-UHFFFAOYSA-N
XLogP3.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956985) is [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1ccc(C2(C(=O)N3CCn4c(nnc4C(F)(F)F)C3C)CCOCC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is NSHBYHJYKDDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-13-3-5-15(6-4-13)19(7-11-29-12-8-19)18(28)26-9-10-27-16(14(26)2)24-25-17(27)20(21,22)23/h3-6,14H,7-12H2,1-2H3.
What are the key properties of [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 408.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)oxan-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).