3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine

C18H17FN4S — CID 6012011

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIInChI=1S/C18H17FN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
InChIKeyZYRQRBLXTQCJST-RMKNXTFCSA-N
MW340.43 g/mol
LogP3.97
Rot. Bonds7

About 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine

3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine (PubChem CID 6012011) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
PubChem CID6012011
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIInChI=1S/C18H17FN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
InChIKeyZYRQRBLXTQCJST-RMKNXTFCSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
N-benzyl-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834051
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834056
3-[(4-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814607
3-[(2-chlorobenzyl)sulfanyl]-N-cinnamyl-4H-1,2,4-triazol-4-amine
CID 2192454
3-[(4-Fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 738290
3-(3-Fluoro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 4557369
3-(3,4-Difluoro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273658

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine (CID 6012011) is 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine is Fc1ccccc1CSc1nncn1NC/C=C/c1ccccc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
The InChIKey is ZYRQRBLXTQCJST-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17FN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine has a molecular weight of 340.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 6012011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).