2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine

C18H26N6O — CID 136572943

IUPAC2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine
SMILESC=C(C)Cn1c(-c2cnccn2)nnc1N1CCC(C)(COC)CC1
InChIInChI=1S/C18H26N6O/c1-14(2)12-24-16(15-11-19-7-8-20-15)21-22-17(24)23-9-5-18(3,6-10-23)13-25-4/h7-8,11H,1,5-6,9-10,12-13H2,2-4H3
InChIKeyQMRKEPSYABBZAV-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.56
Rot. Bonds6

About 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine

2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine (PubChem CID 136572943) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine
PubChem CID136572943
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine
SMILESC=C(C)Cn1c(-c2cnccn2)nnc1N1CCC(C)(COC)CC1
InChIInChI=1S/C18H26N6O/c1-14(2)12-24-16(15-11-19-7-8-20-15)21-22-17(24)23-9-5-18(3,6-10-23)13-25-4/h7-8,11H,1,5-6,9-10,12-13H2,2-4H3
InChIKeyQMRKEPSYABBZAV-UHFFFAOYSA-N
XLogP2.56
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine (CID 136572943) is 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine is C=C(C)Cn1c(-c2cnccn2)nnc1N1CCC(C)(COC)CC1.
What is the InChIKey of 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is QMRKEPSYABBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14(2)12-24-16(15-11-19-7-8-20-15)21-22-17(24)23-9-5-18(3,6-10-23)13-25-4/h7-8,11H,1,5-6,9-10,12-13H2,2-4H3.
What are the key properties of 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine?
2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 342.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(methoxymethyl)-4-methylpiperidin-1-yl]-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 136572943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).