3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine

C18H19ClF3N5 — CID 112943070

IUPAC3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2nncc(NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C18H19ClF3N5/c19-14-7-6-13(18(20,21)22)10-15(14)25-17-26-16(11-24-27-17)23-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H2,23,25,26,27)
InChIKeyKBAUEBCSIFYVES-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.59
Rot. Bonds6

About 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943070) has the molecular formula C18H19ClF3N5 and a molecular weight of 397.83 g/mol. Its IUPAC name is 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943070
Molecular FormulaC18H19ClF3N5
Molecular Weight397.83 g/mol
Exact Mass397.13
IUPAC Name3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2nncc(NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C18H19ClF3N5/c19-14-7-6-13(18(20,21)22)10-15(14)25-17-26-16(11-24-27-17)23-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H2,23,25,26,27)
InChIKeyKBAUEBCSIFYVES-UHFFFAOYSA-N
XLogP5.59
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112943070) is 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1ccc(Cl)c(Nc2nncc(NCCC3=CCCCC3)n2)c1.
What is the InChIKey of 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is KBAUEBCSIFYVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5/c19-14-7-6-13(18(20,21)22)10-15(14)25-17-26-16(11-24-27-17)23-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H2,23,25,26,27).
What are the key properties of 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 397.83 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).