3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

C19H18N6 — CID 112969697

IUPAC3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6/c1-3-25(17-9-4-6-14(2)10-17)19-23-18(13-21-24-19)22-16-8-5-7-15(11-16)12-20/h4-11,13H,3H2,1-2H3,(H,22,23,24)
InChIKeyOGKSZSROPWBCFG-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.95
Rot. Bonds5

About 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112969697) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112969697
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6/c1-3-25(17-9-4-6-14(2)10-17)19-23-18(13-21-24-19)22-16-8-5-7-15(11-16)12-20/h4-11,13H,3H2,1-2H3,(H,22,23,24)
InChIKeyOGKSZSROPWBCFG-UHFFFAOYSA-N
XLogP3.95
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-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

5-N-(3,4-dichlorophenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969527
5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969224
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964823
N-[4-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968572
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967888
3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958727
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
3-N-ethyl-5-N-[(2-fluorophenyl)methyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112949694
3-N-ethyl-5-N-(furan-2-ylmethyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947337
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112969697) is 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is CCN(c1cccc(C)c1)c1nncc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is OGKSZSROPWBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-3-25(17-9-4-6-14(2)10-17)19-23-18(13-21-24-19)22-16-8-5-7-15(11-16)12-20/h4-11,13H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 330.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112969697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).