2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H14ClN5O — CID 53389845

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
InChIKeyYLVBQGLIQXQGPH-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.12
Rot. Bonds3

About 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389845) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389845
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
InChIKeyYLVBQGLIQXQGPH-UHFFFAOYSA-N
XLogP2.12
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389845) is 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YLVBQGLIQXQGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 315.76 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).