7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H16N6O — CID 66283775

IUPAC7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(C)c2ccc(N)cc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H16N6O/c1-8(10-3-5-11(15)6-4-10)16-12-7-13-18-19-14(21)20(13)9(2)17-12/h3-8,16H,15H2,1-2H3,(H,19,21)
InChIKeyKQJHXGLFMMZYNK-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.48
Rot. Bonds3

About 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283775) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283775
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(C)c2ccc(N)cc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H16N6O/c1-8(10-3-5-11(15)6-4-10)16-12-7-13-18-19-14(21)20(13)9(2)17-12/h3-8,16H,15H2,1-2H3,(H,19,21)
InChIKeyKQJHXGLFMMZYNK-UHFFFAOYSA-N
XLogP1.48
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283775) is 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC(C)c2ccc(N)cc2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KQJHXGLFMMZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-8(10-3-5-11(15)6-4-10)16-12-7-13-18-19-14(21)20(13)9(2)17-12/h3-8,16H,15H2,1-2H3,(H,19,21).
What are the key properties of 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 284.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).