2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine

C18H28N6 — CID 72881549

IUPAC2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine
SMILESCCCCn1nc(CC2CCN(C)CC2)nc1-c1cnc(C)cn1
InChIInChI=1S/C18H28N6/c1-4-5-8-24-18(16-13-19-14(2)12-20-16)21-17(22-24)11-15-6-9-23(3)10-7-15/h12-13,15H,4-11H2,1-3H3
InChIKeyMEHYAKHGAIAIBG-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.73
Rot. Bonds6

About 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine

2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine (PubChem CID 72881549) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine.

Molecular Properties

Compound Name2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine
PubChem CID72881549
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine
SMILESCCCCn1nc(CC2CCN(C)CC2)nc1-c1cnc(C)cn1
InChIInChI=1S/C18H28N6/c1-4-5-8-24-18(16-13-19-14(2)12-20-16)21-17(22-24)11-15-6-9-23(3)10-7-15/h12-13,15H,4-11H2,1-3H3
InChIKeyMEHYAKHGAIAIBG-UHFFFAOYSA-N
XLogP2.73
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine?
The IUPAC name of 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine (CID 72881549) is 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine.
What is the SMILES notation for 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine?
The canonical SMILES for 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine is CCCCn1nc(CC2CCN(C)CC2)nc1-c1cnc(C)cn1.
What is the InChIKey of 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine?
The InChIKey is MEHYAKHGAIAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-4-5-8-24-18(16-13-19-14(2)12-20-16)21-17(22-24)11-15-6-9-23(3)10-7-15/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine?
2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine has a molecular weight of 328.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-5-methylpyrazine is sourced from PubChem (CID 72881549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).