5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H21ClN4O — CID 155545523

IUPAC5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H21ClN4O/c1-2-3-4-5-6-7-16-21-18-20-15(12-17(24)23(18)22-16)13-8-10-14(19)11-9-13/h8-12H,2-7H2,1H3,(H,20,21,22)
InChIKeyMGYODFSJJJZJGF-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.25
Rot. Bonds7

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

5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155545523) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155545523
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H21ClN4O/c1-2-3-4-5-6-7-16-21-18-20-15(12-17(24)23(18)22-16)13-8-10-14(19)11-9-13/h8-12H,2-7H2,1H3,(H,20,21,22)
InChIKeyMGYODFSJJJZJGF-UHFFFAOYSA-N
XLogP4.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.25
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 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155545523) is 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MGYODFSJJJZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-2-3-4-5-6-7-16-21-18-20-15(12-17(24)23(18)22-16)13-8-10-14(19)11-9-13/h8-12H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 344.85 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).