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

C15H15ClN4O — CID 155512252

IUPAC2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C15H15ClN4O/c1-2-3-4-13-18-15-17-12(9-14(21)20(15)19-13)10-5-7-11(16)8-6-10/h5-9H,2-4H2,1H3,(H,17,18,19)
InChIKeyQHQGEMBOTCYEFO-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.08
Rot. Bonds4

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

2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155512252) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155512252
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C15H15ClN4O/c1-2-3-4-13-18-15-17-12(9-14(21)20(15)19-13)10-5-7-11(16)8-6-10/h5-9H,2-4H2,1H3,(H,17,18,19)
InChIKeyQHQGEMBOTCYEFO-UHFFFAOYSA-N
XLogP3.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155512252) is 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QHQGEMBOTCYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-2-3-4-13-18-15-17-12(9-14(21)20(15)19-13)10-5-7-11(16)8-6-10/h5-9H,2-4H2,1H3,(H,17,18,19).
What are the key properties of 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 302.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155512252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).