2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H22N4O — CID 155548343

IUPAC2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H22N4O/c1-2-3-4-5-9-12-16-20-18-19-15(13-17(23)22(18)21-16)14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,19,20,21)
InChIKeyUGDPSQMVAASXCB-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.60
Rot. Bonds7

About 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155548343) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155548343
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H22N4O/c1-2-3-4-5-9-12-16-20-18-19-15(13-17(23)22(18)21-16)14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,19,20,21)
InChIKeyUGDPSQMVAASXCB-UHFFFAOYSA-N
XLogP3.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155548343) is 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UGDPSQMVAASXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-3-4-5-9-12-16-20-18-19-15(13-17(23)22(18)21-16)14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,19,20,21).
What are the key properties of 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 310.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155548343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).