5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

C21H25ClN6 — CID 112956177

IUPAC5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H25ClN6/c1-3-28(4-2)19-11-9-18(10-12-19)25-21-26-20(15-24-27-21)23-14-13-16-5-7-17(22)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,25,26,27)
InChIKeyCDZAIIITKRBQGK-UHFFFAOYSA-N
MW396.93 g/mol
LogP4.77
Rot. Bonds9

About 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112956177) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112956177
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H25ClN6/c1-3-28(4-2)19-11-9-18(10-12-19)25-21-26-20(15-24-27-21)23-14-13-16-5-7-17(22)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,25,26,27)
InChIKeyCDZAIIITKRBQGK-UHFFFAOYSA-N
XLogP4.77
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953977
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958966
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961209
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968581

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112956177) is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is CDZAIIITKRBQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-3-28(4-2)19-11-9-18(10-12-19)25-21-26-20(15-24-27-21)23-14-13-16-5-7-17(22)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 396.93 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).