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

C16H18N4O2 — CID 95857412

IUPAC(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-10-22-14-6-4-13(5-7-14)16(21)19-8-9-20-15(11-19)17-12(2)18-20/h3-7H,1,8-11H2,2H3
InChIKeyBXLSMLBMXQMCPI-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.81
Rot. Bonds4

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

(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone (PubChem CID 95857412) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone
PubChem CID95857412
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-10-22-14-6-4-13(5-7-14)16(21)19-8-9-20-15(11-19)17-12(2)18-20/h3-7H,1,8-11H2,2H3
InChIKeyBXLSMLBMXQMCPI-UHFFFAOYSA-N
XLogP1.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55570724
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-(4-prop-2-enoxyphenyl)methanone
CID 131690314
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55588569
N-(5-methyl-2-pyridinyl)-1-(4-prop-2-enoxybenzoyl)piperidine-4-carboxamide
CID 55810081
(5-tert-butyl-1-methylpyrazol-3-yl)-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methanone
CID 95800652
(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone
CID 131687861

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone (CID 95857412) is (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1.
What is the InChIKey of (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is BXLSMLBMXQMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-10-22-14-6-4-13(5-7-14)16(21)19-8-9-20-15(11-19)17-12(2)18-20/h3-7H,1,8-11H2,2H3.
What are the key properties of (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone?
(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 298.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 95857412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).