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

C18H17FN4S — CID 2950685

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCC=Cc2ccccc2)cc1
InChIInChI=1S/C18H17FN4S/c19-17-10-8-16(9-11-17)13-24-18-22-20-14-23(18)21-12-4-7-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2
InChIKeyBNUQGBIGNGOKBH-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.97
Rot. Bonds7

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

3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine (PubChem CID 2950685) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
PubChem CID2950685
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCC=Cc2ccccc2)cc1
InChIInChI=1S/C18H17FN4S/c19-17-10-8-16(9-11-17)13-24-18-22-20-14-23(18)21-12-4-7-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2
InChIKeyBNUQGBIGNGOKBH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine (CID 2950685) is 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine is Fc1ccc(CSc2nncn2NCC=Cc2ccccc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The InChIKey is BNUQGBIGNGOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S/c19-17-10-8-16(9-11-17)13-24-18-22-20-14-23(18)21-12-4-7-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-N-(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-[(4-fluorophenyl)methylsulfanyl]-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).