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

C14H13F3N4O2 — CID 53193545

IUPAC(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H13F3N4O2/c1-9-18-19-12-8-20(6-7-21(9)12)13(22)10-2-4-11(5-3-10)23-14(15,16)17/h2-5H,6-8H2,1H3
InChIKeyNACAOOKKJFCFJH-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.14
Rot. Bonds2

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

(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 53193545) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID53193545
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H13F3N4O2/c1-9-18-19-12-8-20(6-7-21(9)12)13(22)10-2-4-11(5-3-10)23-14(15,16)17/h2-5H,6-8H2,1H3
InChIKeyNACAOOKKJFCFJH-UHFFFAOYSA-N
XLogP2.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone (CID 53193545) is (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone is Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NACAOOKKJFCFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-9-18-19-12-8-20(6-7-21(9)12)13(22)10-2-4-11(5-3-10)23-14(15,16)17/h2-5H,6-8H2,1H3.
What are the key properties of (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone?
(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 326.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 53193545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).