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

C11H13FN4OS — CID 47158236

IUPAC5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C11H13FN4OS/c1-16-10(13)14-15-11(16)18-7-6-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H2,13,14)
InChIKeyUPQARVPRVRBKNW-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.71
Rot. Bonds5

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

5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 47158236) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID47158236
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C11H13FN4OS/c1-16-10(13)14-15-11(16)18-7-6-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H2,13,14)
InChIKeyUPQARVPRVRBKNW-UHFFFAOYSA-N
XLogP1.71
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 61468859
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17473541
3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
CID 63590298
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778089

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 47158236) is 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCOc1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is UPQARVPRVRBKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-16-10(13)14-15-11(16)18-7-6-17-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H2,13,14).
What are the key properties of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 268.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47158236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).