2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile

C10H7N5O — CID 135755985

IUPAC2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(=O)[nH]1
InChIInChI=1S/C10H7N5O/c11-5-7-3-1-2-4-8(7)13-10-14-9(16)6-12-15-10/h1-4,6H,(H2,13,14,15,16)
InChIKeyVLLCGQCHWQYTDQ-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.78
Rot. Bonds2

About 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile

2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile (PubChem CID 135755985) has the molecular formula C10H7N5O and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
PubChem CID135755985
Molecular FormulaC10H7N5O
Molecular Weight213.20 g/mol
Exact Mass213.07
IUPAC Name2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(=O)[nH]1
InChIInChI=1S/C10H7N5O/c11-5-7-3-1-2-4-8(7)13-10-14-9(16)6-12-15-10/h1-4,6H,(H2,13,14,15,16)
InChIKeyVLLCGQCHWQYTDQ-UHFFFAOYSA-N
XLogP0.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile (CID 135755985) is 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile is N#Cc1ccccc1Nc1nncc(=O)[nH]1.
What is the InChIKey of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The InChIKey is VLLCGQCHWQYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O/c11-5-7-3-1-2-4-8(7)13-10-14-9(16)6-12-15-10/h1-4,6H,(H2,13,14,15,16).
What are the key properties of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile has a molecular weight of 213.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile is sourced from PubChem (CID 135755985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).