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

C17H17FN4S — CID 834052

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN4S/c1-13-2-4-14(5-3-13)10-20-22-12-19-21-17(22)23-11-15-6-8-16(18)9-7-15/h2-9,12,20H,10-11H2,1H3
InChIKeyOYHYDMXIXAUTHB-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.76
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 834052) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID834052
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN4S/c1-13-2-4-14(5-3-13)10-20-22-12-19-21-17(22)23-11-15-6-8-16(18)9-7-15/h2-9,12,20H,10-11H2,1H3
InChIKeyOYHYDMXIXAUTHB-UHFFFAOYSA-N
XLogP3.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.76
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-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine (CID 834052) is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine is Cc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is OYHYDMXIXAUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c1-13-2-4-14(5-3-13)10-20-22-12-19-21-17(22)23-11-15-6-8-16(18)9-7-15/h2-9,12,20H,10-11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 328.42 g/mol, XLogP of 3.76, 6 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-[(4-methylphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 834052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).