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

C17H13ClF3N5 — CID 112961112

IUPAC5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c(F)c1F
InChIInChI=1S/C17H13ClF3N5/c18-11-3-1-2-10(8-11)6-7-22-14-9-23-26-17(25-14)24-13-5-4-12(19)15(20)16(13)21/h1-5,8-9H,6-7H2,(H2,22,24,25,26)
InChIKeyKYMIXVIKAUTZBF-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.34
Rot. Bonds6

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

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961112) has the molecular formula C17H13ClF3N5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112961112
Molecular FormulaC17H13ClF3N5
Molecular Weight379.77 g/mol
Exact Mass379.08
IUPAC Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c(F)c1F
InChIInChI=1S/C17H13ClF3N5/c18-11-3-1-2-10(8-11)6-7-22-14-9-23-26-17(25-14)24-13-5-4-12(19)15(20)16(13)21/h1-5,8-9H,6-7H2,(H2,22,24,25,26)
InChIKeyKYMIXVIKAUTZBF-UHFFFAOYSA-N
XLogP4.34
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112938485
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941693
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112961112) is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c(F)c1F.
What is the InChIKey of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KYMIXVIKAUTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5/c18-11-3-1-2-10(8-11)6-7-22-14-9-23-26-17(25-14)24-13-5-4-12(19)15(20)16(13)21/h1-5,8-9H,6-7H2,(H2,22,24,25,26).
What are the key properties of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 379.77 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).