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

C20H21ClN6 — CID 112965808

IUPAC3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C20H21ClN6/c21-17-6-2-3-7-18(17)24-20-25-19(14-22-26-20)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)
InChIKeyIJYDVFPMQYELKT-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.00
Rot. Bonds5

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

3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965808) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965808
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C20H21ClN6/c21-17-6-2-3-7-18(17)24-20-25-19(14-22-26-20)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)
InChIKeyIJYDVFPMQYELKT-UHFFFAOYSA-N
XLogP5.00
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.00
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

3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
N-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941149
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112965808) is 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Clc1ccccc1Nc1nncc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IJYDVFPMQYELKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-17-6-2-3-7-18(17)24-20-25-19(14-22-26-20)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 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.88 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).