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

C21H23ClN6 — CID 112956178

IUPAC5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C21H23ClN6/c22-17-5-3-16(4-6-17)11-12-23-20-15-24-27-21(26-20)25-18-7-9-19(10-8-18)28-13-1-2-14-28/h3-10,15H,1-2,11-14H2,(H2,23,25,26,27)
InChIKeyADGVCZXWGTYREL-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.52
Rot. Bonds7

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

5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112956178) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112956178
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C21H23ClN6/c22-17-5-3-16(4-6-17)11-12-23-20-15-24-27-21(26-20)25-18-7-9-19(10-8-18)28-13-1-2-14-28/h3-10,15H,1-2,11-14H2,(H2,23,25,26,27)
InChIKeyADGVCZXWGTYREL-UHFFFAOYSA-N
XLogP4.52
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.52
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-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
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-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112891976
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950846

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112956178) is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Clc1ccc(CCNc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1.
What is the InChIKey of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ADGVCZXWGTYREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c22-17-5-3-16(4-6-17)11-12-23-20-15-24-27-21(26-20)25-18-7-9-19(10-8-18)28-13-1-2-14-28/h3-10,15H,1-2,11-14H2,(H2,23,25,26,27).
What are the key properties of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 394.91 g/mol, XLogP of 4.52, 7 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-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).