3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine

C16H15FN4S — CID 16757342

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C16H15FN4S/c1-11-6-8-13(9-7-11)18-15-19-16(21-20-15)22-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyYYIJNRPVYDYLRE-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.29
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine

3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757342) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757342
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C16H15FN4S/c1-11-6-8-13(9-7-11)18-15-19-16(21-20-15)22-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyYYIJNRPVYDYLRE-UHFFFAOYSA-N
XLogP4.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757342) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine is Cc1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is YYIJNRPVYDYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-11-6-8-13(9-7-11)18-15-19-16(21-20-15)22-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 314.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).