3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C18H18ClN5 — CID 112964617

IUPAC3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5/c1-12(2)15-5-3-4-6-16(15)22-17-11-20-24-18(23-17)21-14-9-7-13(19)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyGCUNADLDGDMGEJ-UHFFFAOYSA-N
MW339.83 g/mol
LogP5.14
Rot. Bonds5

About 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964617) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964617
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5/c1-12(2)15-5-3-4-6-16(15)22-17-11-20-24-18(23-17)21-14-9-7-13(19)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyGCUNADLDGDMGEJ-UHFFFAOYSA-N
XLogP5.14
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.83
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine 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

3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964667
3-N-(4-ethylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964237
3-N-[4-(dimethylamino)phenyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964649
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964640
3-N-(5-chloro-2-methylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964619
5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964692
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
3-N-tert-butyl-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959041
N-(4-chlorophenyl)-2-propan-2-ylaniline
CID 82536589

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964617) is 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GCUNADLDGDMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12(2)15-5-3-4-6-16(15)22-17-11-20-24-18(23-17)21-14-9-7-13(19)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).