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

C19H16ClFN4S — CID 6404720

IUPACN-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline
SMILESCc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C19H16ClFN4S/c1-13-18(10-11-22-17-8-6-16(21)7-9-17)23-19(25-24-13)26-12-14-2-4-15(20)5-3-14/h2-11,22H,12H2,1H3/b11-10+
InChIKeyOVFAGJGAHGPJMA-ZHACJKMWSA-N
MW386.88 g/mol
LogP5.35
Rot. Bonds6

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

N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline (PubChem CID 6404720) has the molecular formula C19H16ClFN4S and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline
PubChem CID6404720
Molecular FormulaC19H16ClFN4S
Molecular Weight386.88 g/mol
Exact Mass386.08
IUPAC NameN-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline
SMILESCc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C19H16ClFN4S/c1-13-18(10-11-22-17-8-6-16(21)7-9-17)23-19(25-24-13)26-12-14-2-4-15(20)5-3-14/h2-11,22H,12H2,1H3/b11-10+
InChIKeyOVFAGJGAHGPJMA-ZHACJKMWSA-N
XLogP5.35
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline?
The IUPAC name of N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline (CID 6404720) is N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline.
What is the SMILES notation for N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline?
The canonical SMILES for N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline is Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline?
The InChIKey is OVFAGJGAHGPJMA-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16ClFN4S/c1-13-18(10-11-22-17-8-6-16(21)7-9-17)23-19(25-24-13)26-12-14-2-4-15(20)5-3-14/h2-11,22H,12H2,1H3/b11-10+.
What are the key properties of N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline?
N-[(E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline has a molecular weight of 386.88 g/mol, XLogP of 5.35, 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-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-yl]ethenyl]-4-fluoroaniline is sourced from PubChem (CID 6404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).