2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile

C14H15N5O — CID 135594190

IUPAC2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
SMILESCC(C)(C)c1nnc(Nc2ccccc2C#N)[nH]c1=O
InChIInChI=1S/C14H15N5O/c1-14(2,3)11-12(20)17-13(19-18-11)16-10-7-5-4-6-9(10)8-15/h4-7H,1-3H3,(H2,16,17,19,20)
InChIKeyVXQZZOONEVBCQN-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.08
Rot. Bonds2

About 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile

2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile (PubChem CID 135594190) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
PubChem CID135594190
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
SMILESCC(C)(C)c1nnc(Nc2ccccc2C#N)[nH]c1=O
InChIInChI=1S/C14H15N5O/c1-14(2,3)11-12(20)17-13(19-18-11)16-10-7-5-4-6-9(10)8-15/h4-7H,1-3H3,(H2,16,17,19,20)
InChIKeyVXQZZOONEVBCQN-UHFFFAOYSA-N
XLogP2.08
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
CID 135755985
6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
CID 135468318
2-(1H-imidazol-2-ylamino)benzonitrile
CID 83696844
N'-(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)-2-phenylacetohydrazide
CID 135634794
3-(2-hydroxyanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135515938
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135524398
2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile
CID 22401580
3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135754104
N-(2-tert-butylphenyl)-6-(2-cyanoanilino)pyridazine-3-carboxamide
CID 109128317
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
N-tert-butyl-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109262949

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The IUPAC name of 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile (CID 135594190) is 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile is CC(C)(C)c1nnc(Nc2ccccc2C#N)[nH]c1=O.
What is the InChIKey of 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
The InChIKey is VXQZZOONEVBCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-14(2,3)11-12(20)17-13(19-18-11)16-10-7-5-4-6-9(10)8-15/h4-7H,1-3H3,(H2,16,17,19,20).
What are the key properties of 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile?
2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile has a molecular weight of 269.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile is sourced from PubChem (CID 135594190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).