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

C18H20F3N5 — CID 112943059

IUPAC5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1ccccc1Nc1nncc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H20F3N5/c19-18(20,21)14-8-4-5-9-15(14)24-17-25-16(12-23-26-17)22-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,22,24,25,26)
InChIKeyLGDKYIPORGAGIR-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.94
Rot. Bonds6

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

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943059) has the molecular formula C18H20F3N5 and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943059
Molecular FormulaC18H20F3N5
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1ccccc1Nc1nncc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H20F3N5/c19-18(20,21)14-8-4-5-9-15(14)24-17-25-16(12-23-26-17)22-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,22,24,25,26)
InChIKeyLGDKYIPORGAGIR-UHFFFAOYSA-N
XLogP4.94
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943035
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109299566
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109299424
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112943059) is 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1ccccc1Nc1nncc(NCCC2=CCCCC2)n1.
What is the InChIKey of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LGDKYIPORGAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5/c19-18(20,21)14-8-4-5-9-15(14)24-17-25-16(12-23-26-17)22-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,22,24,25,26).
What are the key properties of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 363.39 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).