3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H11FN4OS — CID 3575877

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2ccccc2F)n[nH]1
InChIInChI=1S/C10H11FN4OS/c11-7-3-1-2-4-8(7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyYMWSGLIGVDWJAR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.70
Rot. Bonds5

About 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 3575877) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID3575877
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2ccccc2F)n[nH]1
InChIInChI=1S/C10H11FN4OS/c11-7-3-1-2-4-8(7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyYMWSGLIGVDWJAR-UHFFFAOYSA-N
XLogP1.70
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 3575877) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCOc2ccccc2F)n[nH]1.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is YMWSGLIGVDWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c11-7-3-1-2-4-8(7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15).
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 254.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 3575877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).