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

C19H19ClFN5 — CID 112953383

IUPAC3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CCNc1cnnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClFN5/c20-16-7-5-14(6-8-16)9-11-23-19-25-18(13-24-26-19)22-12-10-15-3-1-2-4-17(15)21/h1-8,13H,9-12H2,(H2,22,23,25,26)
InChIKeyQKYNYTQHLOGDKY-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.97
Rot. Bonds8

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

3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953383) has the molecular formula C19H19ClFN5 and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953383
Molecular FormulaC19H19ClFN5
Molecular Weight371.85 g/mol
Exact Mass371.13
IUPAC Name3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CCNc1cnnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClFN5/c20-16-7-5-14(6-8-16)9-11-23-19-25-18(13-24-26-19)22-12-10-15-3-1-2-4-17(15)21/h1-8,13H,9-12H2,(H2,22,23,25,26)
InChIKeyQKYNYTQHLOGDKY-UHFFFAOYSA-N
XLogP3.97
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940107
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112947893
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
5-N-(2,4-dichlorophenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953615
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953383) is 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is Fc1ccccc1CCNc1cnnc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QKYNYTQHLOGDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5/c20-16-7-5-14(6-8-16)9-11-23-19-25-18(13-24-26-19)22-12-10-15-3-1-2-4-17(15)21/h1-8,13H,9-12H2,(H2,22,23,25,26).
What are the key properties of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 371.85 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).