5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

C24H19F3N4S — CID 22118815

IUPAC5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCCCc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4S/c25-24(26,27)19-13-11-18(12-14-19)21-23(32-16-6-9-17-7-2-1-3-8-17)29-22(31-30-21)20-10-4-5-15-28-20/h1-5,7-8,10-15H,6,9,16H2
InChIKeyYURMNWQBEIISQX-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.34
Rot. Bonds7

About 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 22118815) has the molecular formula C24H19F3N4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID22118815
Molecular FormulaC24H19F3N4S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCCCc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4S/c25-24(26,27)19-13-11-18(12-14-19)21-23(32-16-6-9-17-7-2-1-3-8-17)29-22(31-30-21)20-10-4-5-15-28-20/h1-5,7-8,10-15H,6,9,16H2
InChIKeyYURMNWQBEIISQX-UHFFFAOYSA-N
XLogP6.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 22118815) is 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is FC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCCCc2ccccc2)cc1.
What is the InChIKey of 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is YURMNWQBEIISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4S/c25-24(26,27)19-13-11-18(12-14-19)21-23(32-16-6-9-17-7-2-1-3-8-17)29-22(31-30-21)20-10-4-5-15-28-20/h1-5,7-8,10-15H,6,9,16H2.
What are the key properties of 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 452.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 22118815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).