3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine

C19H19FN4S — CID 2949926

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccc(F)cc2)n1NCC=Cc1ccccc1
InChIInChI=1S/C19H19FN4S/c1-15-22-23-19(25-14-17-9-11-18(20)12-10-17)24(15)21-13-5-8-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3
InChIKeySSSFYHFFKVXNSC-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.27
Rot. Bonds7

About 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine (PubChem CID 2949926) has the molecular formula C19H19FN4S and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
PubChem CID2949926
Molecular FormulaC19H19FN4S
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccc(F)cc2)n1NCC=Cc1ccccc1
InChIInChI=1S/C19H19FN4S/c1-15-22-23-19(25-14-17-9-11-18(20)12-10-17)24(15)21-13-5-8-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3
InChIKeySSSFYHFFKVXNSC-UHFFFAOYSA-N
XLogP4.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.27
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]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine (CID 2949926) is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccc(F)cc2)n1NCC=Cc1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
The InChIKey is SSSFYHFFKVXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S/c1-15-22-23-19(25-14-17-9-11-18(20)12-10-17)24(15)21-13-5-8-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine has a molecular weight of 354.45 g/mol, XLogP of 4.27, 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]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2949926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).