N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C19H24Cl3N5S — CID 121312178

IUPACN-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCC(CNc2nc(-c3ccc(SC)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C19H24Cl3N5S/c1-3-27-10-8-13(9-11-27)12-23-18-25-16(24-17(26-18)19(20,21)22)14-4-6-15(28-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,24,25,26)
InChIKeyKGAPNFFPBLYSKQ-UHFFFAOYSA-N
MW460.86 g/mol
LogP5.23
Rot. Bonds6

About N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 121312178) has the molecular formula C19H24Cl3N5S and a molecular weight of 460.86 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID121312178
Molecular FormulaC19H24Cl3N5S
Molecular Weight460.86 g/mol
Exact Mass459.08
IUPAC NameN-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCCN1CCC(CNc2nc(-c3ccc(SC)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C19H24Cl3N5S/c1-3-27-10-8-13(9-11-27)12-23-18-25-16(24-17(26-18)19(20,21)22)14-4-6-15(28-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,24,25,26)
InChIKeyKGAPNFFPBLYSKQ-UHFFFAOYSA-N
XLogP5.23
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 121312178) is N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CCN1CCC(CNc2nc(-c3ccc(SC)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is KGAPNFFPBLYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3N5S/c1-3-27-10-8-13(9-11-27)12-23-18-25-16(24-17(26-18)19(20,21)22)14-4-6-15(28-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,24,25,26).
What are the key properties of N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 460.86 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 121312178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).