4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine

C13H15F3N4OS — CID 51094804

IUPAC4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4OS/c1-20-11(17)18-19-12(20)22-7-3-6-21-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8H,3,6-7H2,1H3,(H2,17,18)
InChIKeyLISGGECNCZNCTK-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.98
Rot. Bonds6

About 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 51094804) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID51094804
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Name4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4OS/c1-20-11(17)18-19-12(20)22-7-3-6-21-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8H,3,6-7H2,1H3,(H2,17,18)
InChIKeyLISGGECNCZNCTK-UHFFFAOYSA-N
XLogP2.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.98
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

3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
4-Methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 2128635
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(3-Methoxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273655
3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1579375
5-((4-(p-tolyloxy)butyl)thio)-4H-1,2,4-triazol-3-amine
CID 1579376
5-[2-(3,5-dimethylphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648918
5-[3-(4-ethylphenoxy)propylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648926
5-[(2-Ethoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 40093560
4-Cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 47023749
3-[2-(4-propan-2-yloxyphenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 145963165
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 947640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine (CID 51094804) is 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is LISGGECNCZNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-20-11(17)18-19-12(20)22-7-3-6-21-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8H,3,6-7H2,1H3,(H2,17,18).
What are the key properties of 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 332.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-[3-(trifluoromethyl)phenoxy]propylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 51094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).