N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C18H22N6O3 — CID 71448450

IUPACN-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1nnc2n1CCN(C(=O)c1ccccc1C)C2
InChIInChI=1S/C18H22N6O3/c1-12-5-3-4-6-14(12)18(27)23-9-10-24-15(11-23)21-22-16(24)17(26)20-8-7-19-13(2)25/h3-6H,7-11H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyKMPYQIOQCKRIFR-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.11
Rot. Bonds5

About N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 71448450) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID71448450
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1nnc2n1CCN(C(=O)c1ccccc1C)C2
InChIInChI=1S/C18H22N6O3/c1-12-5-3-4-6-14(12)18(27)23-9-10-24-15(11-23)21-22-16(24)17(26)20-8-7-19-13(2)25/h3-6H,7-11H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyKMPYQIOQCKRIFR-UHFFFAOYSA-N
XLogP0.11
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-benzoyl-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71447982
(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 110722406
1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-2-one
CID 82132828
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-[2-[7-(2-methoxy-3-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 110263593
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
N-[5-(2-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525044

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 71448450) is N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is CC(=O)NCCNC(=O)c1nnc2n1CCN(C(=O)c1ccccc1C)C2.
What is the InChIKey of N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is KMPYQIOQCKRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-12-5-3-4-6-14(12)18(27)23-9-10-24-15(11-23)21-22-16(24)17(26)20-8-7-19-13(2)25/h3-6H,7-11H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 71448450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).