6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione

C12H10N6O2 — CID 63338330

IUPAC6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1cccc(-c2cnn(-c3n[nH]c(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C12H10N6O2/c13-9-3-1-2-7(4-9)8-5-14-18(6-8)10-11(19)15-12(20)17-16-10/h1-6H,13H2,(H2,15,17,19,20)
InChIKeyCAAFJLZCKRMKEH-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.11
Rot. Bonds2

About 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione

6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 63338330) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione
PubChem CID63338330
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1cccc(-c2cnn(-c3n[nH]c(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C12H10N6O2/c13-9-3-1-2-7(4-9)8-5-14-18(6-8)10-11(19)15-12(20)17-16-10/h1-6H,13H2,(H2,15,17,19,20)
InChIKeyCAAFJLZCKRMKEH-UHFFFAOYSA-N
XLogP-0.11
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.11
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 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione (CID 63338330) is 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione is Nc1cccc(-c2cnn(-c3n[nH]c(=O)[nH]c3=O)c2)c1.
What is the InChIKey of 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is CAAFJLZCKRMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-9-3-1-2-7(4-9)8-5-14-18(6-8)10-11(19)15-12(20)17-16-10/h1-6H,13H2,(H2,15,17,19,20).
What are the key properties of 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione?
6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 270.25 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminophenyl)pyrazol-1-yl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 63338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).