2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile

C19H17ClN4 — CID 123359457

IUPAC2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccccc2)N=C(Cl)NN=C1c1ccccc1
InChIInChI=1S/C19H17ClN4/c1-18(2,13-21)19(15-11-7-4-8-12-15)16(23-24-17(20)22-19)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24)
InChIKeyZVARVMDTBDSFIB-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.03
Rot. Bonds3

About 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile

2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile (PubChem CID 123359457) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile
PubChem CID123359457
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccccc2)N=C(Cl)NN=C1c1ccccc1
InChIInChI=1S/C19H17ClN4/c1-18(2,13-21)19(15-11-7-4-8-12-15)16(23-24-17(20)22-19)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24)
InChIKeyZVARVMDTBDSFIB-UHFFFAOYSA-N
XLogP4.03
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile 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

5,5-dimethyl-3,6-diphenyl-2H-1,2,4-triazine
CID 102265993
2-methyl-2,3-diphenylazirine
CID 13307627
4-amino-3,4-diphenyl-1H-pyrazol-5-one
CID 13014951
5-(4-methylphenyl)-6-phenyl-2H-1,2,4-triazine-3,5-diamine
CID 71236552
5,5-dimethyl-6-phenyl-3-pyridin-3-yl-2H-1,2,4-triazine
CID 102265994
2-methyl-2-(5-phenyl-1H-pyrrol-3-yl)propanenitrile
CID 141329937
bis(acetonitrile);1,1'-biphenyl
CID 175366291
4-methyl-2,4,5-triphenylimidazole
CID 143115267
4,4-dimethyl-3,5,5-triphenyl-1,2-oxazole
CID 125114444
2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propanenitrile
CID 67324339
2,3-diphenyl-1H-quinoxalin-2-ol
CID 73073640
2-methyl-2-(2-methyl-1H-imidazol-5-yl)-3-phenylpropanenitrile
CID 152719155

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile (CID 123359457) is 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile is CC(C)(C#N)C1(c2ccccc2)N=C(Cl)NN=C1c1ccccc1.
What is the InChIKey of 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile?
The InChIKey is ZVARVMDTBDSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-18(2,13-21)19(15-11-7-4-8-12-15)16(23-24-17(20)22-19)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24).
What are the key properties of 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile?
2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile has a molecular weight of 336.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5,6-diphenyl-2H-1,2,4-triazin-5-yl)-2-methylpropanenitrile is sourced from PubChem (CID 123359457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).