2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one

C16H26N8O — CID 72861402

IUPAC2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)C(C)(C)N)CC1
InChIInChI=1S/C16H26N8O/c1-4-24-13(9-23-11-18-10-19-23)20-21-14(24)12-5-7-22(8-6-12)15(25)16(2,3)17/h10-12H,4-9,17H2,1-3H3
InChIKeyHWVCMAZQAYCGLM-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.38
Rot. Bonds5

About 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one

2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 72861402) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID72861402
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)C(C)(C)N)CC1
InChIInChI=1S/C16H26N8O/c1-4-24-13(9-23-11-18-10-19-23)20-21-14(24)12-5-7-22(8-6-12)15(25)16(2,3)17/h10-12H,4-9,17H2,1-3H3
InChIKeyHWVCMAZQAYCGLM-UHFFFAOYSA-N
XLogP0.38
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 72861402) is 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is CCn1c(Cn2cncn2)nnc1C1CCN(C(=O)C(C)(C)N)CC1.
What is the InChIKey of 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is HWVCMAZQAYCGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O/c1-4-24-13(9-23-11-18-10-19-23)20-21-14(24)12-5-7-22(8-6-12)15(25)16(2,3)17/h10-12H,4-9,17H2,1-3H3.
What are the key properties of 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 346.44 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 72861402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).