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

C18H22N4O2 — CID 159069833

IUPAC1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione
SMILESCc1cccc(C(=O)CCCC(=O)N2CCn3c(C)nnc3C2)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-3-6-15(11-13)16(23)7-4-8-18(24)21-9-10-22-14(2)19-20-17(22)12-21/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyJZMUDEMCRCWYNC-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.29
Rot. Bonds5

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

1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione (PubChem CID 159069833) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione
PubChem CID159069833
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione
SMILESCc1cccc(C(=O)CCCC(=O)N2CCn3c(C)nnc3C2)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-3-6-15(11-13)16(23)7-4-8-18(24)21-9-10-22-14(2)19-20-17(22)12-21/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyJZMUDEMCRCWYNC-UHFFFAOYSA-N
XLogP2.29
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one
CID 110722392
2-(2-chlorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 110722467
N-(3-benzoylphenyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 136525083
3H-benzimidazol-5-yl-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 110743606
1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
CID 110632670
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 110722406
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
CID 90653304
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3-methylbenzamide
CID 17191483
1-(3-methylphenyl)butan-1-one
CID 4304992
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione?
The IUPAC name of 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione (CID 159069833) is 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione.
What is the SMILES notation for 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione?
The canonical SMILES for 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione is Cc1cccc(C(=O)CCCC(=O)N2CCn3c(C)nnc3C2)c1.
What is the InChIKey of 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione?
The InChIKey is JZMUDEMCRCWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-3-6-15(11-13)16(23)7-4-8-18(24)21-9-10-22-14(2)19-20-17(22)12-21/h3,5-6,11H,4,7-10,12H2,1-2H3.
What are the key properties of 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione?
1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione has a molecular weight of 326.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-(3-methylphenyl)pentane-1,5-dione is sourced from PubChem (CID 159069833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).