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

C20H21FN6 — CID 112965412

IUPAC5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1Nc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C20H21FN6/c21-17-6-2-3-7-18(17)24-19-14-22-26-20(25-19)23-15-8-10-16(11-9-15)27-12-4-1-5-13-27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,24,25,26)
InChIKeyFIHWHDNZMIQURU-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.49
Rot. Bonds5

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

5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965412) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965412
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1Nc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C20H21FN6/c21-17-6-2-3-7-18(17)24-19-14-22-26-20(25-19)23-15-8-10-16(11-9-15)27-12-4-1-5-13-27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,24,25,26)
InChIKeyFIHWHDNZMIQURU-UHFFFAOYSA-N
XLogP4.49
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.49
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-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
5-N-(2-fluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965414
3-N-(2-fluorophenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962174
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112965412) is 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Fc1ccccc1Nc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FIHWHDNZMIQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6/c21-17-6-2-3-7-18(17)24-19-14-22-26-20(25-19)23-15-8-10-16(11-9-15)27-12-4-1-5-13-27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,24,25,26).
What are the key properties of 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 364.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).