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

C9H9FN4S — CID 934858

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyKFODOZBFEBUCEF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.82
Rot. Bonds3

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

3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 934858) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID934858
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyKFODOZBFEBUCEF-UHFFFAOYSA-N
XLogP1.82
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 934858) is 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is KFODOZBFEBUCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 224.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).