6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione

C16H14N4O2 — CID 4583812

IUPAC6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(-c2ccccc2NCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N4O2/c21-15-14(19-20-16(22)18-15)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,18,20,21,22)
InChIKeyKPTFDOZWHRQCMN-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.74
Rot. Bonds4

About 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione

6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 4583812) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID4583812
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(-c2ccccc2NCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N4O2/c21-15-14(19-20-16(22)18-15)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,18,20,21,22)
InChIKeyKPTFDOZWHRQCMN-UHFFFAOYSA-N
XLogP1.74
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione (CID 4583812) is 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(-c2ccccc2NCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is KPTFDOZWHRQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15-14(19-20-16(22)18-15)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,18,20,21,22).
What are the key properties of 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione?
6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 294.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4583812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).