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

C20H17F3N4O2 — CID 134795700

IUPAC[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C20H17F3N4O2/c1-29-16-8-4-13(5-9-16)18-25-24-17-12-26(10-11-27(17)18)19(28)14-2-6-15(7-3-14)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyKQUOEWBWCIWXNI-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.63
Rot. Bonds3

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

[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134795700) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134795700
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C20H17F3N4O2/c1-29-16-8-4-13(5-9-16)18-25-24-17-12-26(10-11-27(17)18)19(28)14-2-6-15(7-3-14)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyKQUOEWBWCIWXNI-UHFFFAOYSA-N
XLogP3.63
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134795700) is [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KQUOEWBWCIWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-29-16-8-4-13(5-9-16)18-25-24-17-12-26(10-11-27(17)18)19(28)14-2-6-15(7-3-14)20(21,22)23/h2-9H,10-12H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 402.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134795700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).