5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine

C15H13FN4S — CID 4291261

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C15H13FN4S/c16-12-8-6-11(7-9-12)10-21-15-19-18-14(17)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18)
InChIKeyNKSOBDNZTRGWDD-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.28
Rot. Bonds4

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

5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine (PubChem CID 4291261) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine
PubChem CID4291261
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C15H13FN4S/c16-12-8-6-11(7-9-12)10-21-15-19-18-14(17)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18)
InChIKeyNKSOBDNZTRGWDD-UHFFFAOYSA-N
XLogP3.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine (CID 4291261) is 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine is Nc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine?
The InChIKey is NKSOBDNZTRGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/c16-12-8-6-11(7-9-12)10-21-15-19-18-14(17)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18).
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine?
5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine has a molecular weight of 300.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 4291261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).