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

C23H28N6 — CID 112958510

IUPAC5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H28N6/c1-3-8-19(9-4-1)10-7-15-24-22-18-25-28-23(27-22)26-20-11-13-21(14-12-20)29-16-5-2-6-17-29/h1,3-4,8-9,11-14,18H,2,5-7,10,15-17H2,(H2,24,26,27,28)
InChIKeyDPDKHXXGNVKNON-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.65
Rot. Bonds8

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

5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958510) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958510
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H28N6/c1-3-8-19(9-4-1)10-7-15-24-22-18-25-28-23(27-22)26-20-11-13-21(14-12-20)29-16-5-2-6-17-29/h1,3-4,8-9,11-14,18H,2,5-7,10,15-17H2,(H2,24,26,27,28)
InChIKeyDPDKHXXGNVKNON-UHFFFAOYSA-N
XLogP4.65
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950846
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112958510) is 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is c1ccc(CCCNc2cnnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DPDKHXXGNVKNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-3-8-19(9-4-1)10-7-15-24-22-18-25-28-23(27-22)26-20-11-13-21(14-12-20)29-16-5-2-6-17-29/h1,3-4,8-9,11-14,18H,2,5-7,10,15-17H2,(H2,24,26,27,28).
What are the key properties of 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 388.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).