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

C12H10ClN5O — CID 114455447

IUPAC2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3N)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-6-4-10(19)18-12(15-6)16-11(17-18)8-3-2-7(13)5-9(8)14/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyQNQBVDWIXQYJOJ-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.63
Rot. Bonds1

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

2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455447) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455447
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3N)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-6-4-10(19)18-12(15-6)16-11(17-18)8-3-2-7(13)5-9(8)14/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyQNQBVDWIXQYJOJ-UHFFFAOYSA-N
XLogP1.63
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455447) is 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3N)nc2n1.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QNQBVDWIXQYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-6-4-10(19)18-12(15-6)16-11(17-18)8-3-2-7(13)5-9(8)14/h2-5H,14H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 275.70 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).