6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine

C32H34N10 — CID 160674282

IUPAC6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine
SMILESC#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1.C#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1
InChIInChI=1S/2C16H17N5/c2*1-2-12-7-6-10-21(11-12)15-14(18-16(17)20-19-15)13-8-4-3-5-9-13/h2*1,3-5,8-9,12H,6-7,10-11H2,(H2,17,18,20)
InChIKeyRNIHRNAZEFHMLV-UHFFFAOYSA-N
MW558.69 g/mol
LogP3.94
Rot. Bonds4

About 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine

6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 160674282) has the molecular formula C32H34N10 and a molecular weight of 558.69 g/mol. Its IUPAC name is 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine
PubChem CID160674282
Molecular FormulaC32H34N10
Molecular Weight558.69 g/mol
Exact Mass558.30
IUPAC Name6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine
SMILESC#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1.C#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1
InChIInChI=1S/2C16H17N5/c2*1-2-12-7-6-10-21(11-12)15-14(18-16(17)20-19-15)13-8-4-3-5-9-13/h2*1,3-5,8-9,12H,6-7,10-11H2,(H2,17,18,20)
InChIKeyRNIHRNAZEFHMLV-UHFFFAOYSA-N
XLogP3.94
TPSA135.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine (CID 160674282) is 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine is C#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1.C#CC1CCCN(c2nnc(N)nc2-c2ccccc2)C1.
What is the InChIKey of 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is RNIHRNAZEFHMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17N5/c2*1-2-12-7-6-10-21(11-12)15-14(18-16(17)20-19-15)13-8-4-3-5-9-13/h2*1,3-5,8-9,12H,6-7,10-11H2,(H2,17,18,20).
What are the key properties of 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine?
6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 558.69 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylpiperidin-1-yl)-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 160674282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).