3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one

C15H13N5O — CID 135882629

IUPAC3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESNc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N5O/c16-11-6-8-12(9-7-11)17-15-18-14(21)13(19-20-15)10-4-2-1-3-5-10/h1-9H,16H2,(H2,17,18,20,21)
InChIKeyBFDMPHOHNVDOIP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.16
Rot. Bonds3

About 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one

3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135882629) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135882629
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESNc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N5O/c16-11-6-8-12(9-7-11)17-15-18-14(21)13(19-20-15)10-4-2-1-3-5-10/h1-9H,16H2,(H2,17,18,20,21)
InChIKeyBFDMPHOHNVDOIP-UHFFFAOYSA-N
XLogP2.16
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one (CID 135882629) is 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one is Nc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is BFDMPHOHNVDOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c16-11-6-8-12(9-7-11)17-15-18-14(21)13(19-20-15)10-4-2-1-3-5-10/h1-9H,16H2,(H2,17,18,20,21).
What are the key properties of 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 279.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135882629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).