3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C16H20N4O2 — CID 53193565

IUPAC3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCn3c(C)nnc3C2)c1
InChIInChI=1S/C16H20N4O2/c1-12-17-18-15-11-19(8-9-20(12)15)16(21)7-6-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyDWSOSXDWBGSVBL-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.57
Rot. Bonds4

About 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 53193565) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID53193565
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCn3c(C)nnc3C2)c1
InChIInChI=1S/C16H20N4O2/c1-12-17-18-15-11-19(8-9-20(12)15)16(21)7-6-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyDWSOSXDWBGSVBL-UHFFFAOYSA-N
XLogP1.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 53193565) is 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is COc1cccc(CCC(=O)N2CCn3c(C)nnc3C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is DWSOSXDWBGSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-17-18-15-11-19(8-9-20(12)15)16(21)7-6-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 53193565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).