6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine

C13H13Cl2FN6 — CID 118190438

IUPAC6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine
SMILESNc1nc(N2CCNCC2)nnc1-c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2FN6/c14-9-6-7(16)5-8(10(9)15)11-12(17)19-13(21-20-11)22-3-1-18-2-4-22/h5-6,18H,1-4H2,(H2,17,19,21)
InChIKeyNBTQDNGGYVDHGN-UHFFFAOYSA-N
MW343.19 g/mol
LogP1.98
Rot. Bonds2

About 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine

6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine (PubChem CID 118190438) has the molecular formula C13H13Cl2FN6 and a molecular weight of 343.19 g/mol. Its IUPAC name is 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine
PubChem CID118190438
Molecular FormulaC13H13Cl2FN6
Molecular Weight343.19 g/mol
Exact Mass342.06
IUPAC Name6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine
SMILESNc1nc(N2CCNCC2)nnc1-c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2FN6/c14-9-6-7(16)5-8(10(9)15)11-12(17)19-13(21-20-11)22-3-1-18-2-4-22/h5-6,18H,1-4H2,(H2,17,19,21)
InChIKeyNBTQDNGGYVDHGN-UHFFFAOYSA-N
XLogP1.98
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Lamotrigine
CID 3878
3-(4-Amino-4-methyl-1-piperidinyl)-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
CID 118239663
1,2,4-Triazine-3,5-diamine, 6-(2,5-dichlorophenyl)-
CID 3060073
N2-Methyl lamotrigine
CID 91810661
N~1~-[3-(4-chlorophenyl)-6-methyl-1,2,4-triazin-5-yl]-N~2~,N~2~-dimethyl-1,2-ethanediamine
CID 6411703
1,2,4-Triazin-5-amine, 6-(2,3,5-trichlorophenyl)-
CID 9903671
6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine-13C3
CID 45039644
6-(2,3-dichlorophenyl)-N-methyl-3-methylsulfanyl-1,2,4-triazin-5-amine
CID 122196529
N~1~-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]-1,2-ethanediamine
CID 59268366
6-(2,3-Dichlorophenyl)-3-(3-(2,2,2-trifluoroethoxy)azetidin-1-yl)-1,2,4-triazin-5-amine
CID 118165982
6-(2,3-Dichlorophenyl)-3-(4-(2-(trifluoromethoxy)ethyl)piperazin-1-yl)-1,2,4-triazin-5-amine
CID 118165985
(S)-3-((2-((5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl)amino)ethyl)(methyl)amino)-1,1,1-trifluoropropan-2-ol
CID 118166045

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine?
The IUPAC name of 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine (CID 118190438) is 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine?
The canonical SMILES for 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine is Nc1nc(N2CCNCC2)nnc1-c1cc(F)cc(Cl)c1Cl.
What is the InChIKey of 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine?
The InChIKey is NBTQDNGGYVDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN6/c14-9-6-7(16)5-8(10(9)15)11-12(17)19-13(21-20-11)22-3-1-18-2-4-22/h5-6,18H,1-4H2,(H2,17,19,21).
What are the key properties of 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine?
6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine has a molecular weight of 343.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichloro-5-fluorophenyl)-3-piperazin-1-yl-1,2,4-triazin-5-amine is sourced from PubChem (CID 118190438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).