N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline

C19H17FN4S — CID 6404716

IUPACN-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline
SMILESCc1nnc(SCc2ccccc2)nc1/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN4S/c1-14-18(11-12-21-17-9-7-16(20)8-10-17)22-19(24-23-14)25-13-15-5-3-2-4-6-15/h2-12,21H,13H2,1H3/b12-11+
InChIKeyCADNMOFDCBLTJK-VAWYXSNFSA-N
MW352.44 g/mol
LogP4.69
Rot. Bonds6

About N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline

N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline (PubChem CID 6404716) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline
PubChem CID6404716
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC NameN-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline
SMILESCc1nnc(SCc2ccccc2)nc1/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN4S/c1-14-18(11-12-21-17-9-7-16(20)8-10-17)22-19(24-23-14)25-13-15-5-3-2-4-6-15/h2-12,21H,13H2,1H3/b12-11+
InChIKeyCADNMOFDCBLTJK-VAWYXSNFSA-N
XLogP4.69
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline?
The IUPAC name of N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline (CID 6404716) is N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline.
What is the SMILES notation for N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline?
The canonical SMILES for N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline is Cc1nnc(SCc2ccccc2)nc1/C=C/Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline?
The InChIKey is CADNMOFDCBLTJK-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H17FN4S/c1-14-18(11-12-21-17-9-7-16(20)8-10-17)22-19(24-23-14)25-13-15-5-3-2-4-6-15/h2-12,21H,13H2,1H3/b12-11+.
What are the key properties of N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline?
N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline has a molecular weight of 352.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-fluoroaniline is sourced from PubChem (CID 6404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).