5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C21H23ClN6 — CID 112966522

IUPAC5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H23ClN6/c1-15-5-6-17(13-19(15)22)24-20-14-23-27-21(26-20)25-16-7-9-18(10-8-16)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,26,27)
InChIKeyRYCYUVIVRWPMIM-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.31
Rot. Bonds5

About 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966522) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966522
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H23ClN6/c1-15-5-6-17(13-19(15)22)24-20-14-23-27-21(26-20)25-16-7-9-18(10-8-16)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,26,27)
InChIKeyRYCYUVIVRWPMIM-UHFFFAOYSA-N
XLogP5.31
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-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

5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963438
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112966522) is 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RYCYUVIVRWPMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-15-5-6-17(13-19(15)22)24-20-14-23-27-21(26-20)25-16-7-9-18(10-8-16)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 394.91 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).