3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C12H13F3N4O2S — CID 2479054

IUPAC3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(OCCSc2nnc(C(F)(F)F)n2N)cc1
InChIInChI=1S/C12H13F3N4O2S/c1-20-8-2-4-9(5-3-8)21-6-7-22-11-18-17-10(19(11)16)12(13,14)15/h2-5H,6-7,16H2,1H3
InChIKeyFILXCXMUVAMNBX-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.19
Rot. Bonds6

About 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 2479054) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID2479054
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(OCCSc2nnc(C(F)(F)F)n2N)cc1
InChIInChI=1S/C12H13F3N4O2S/c1-20-8-2-4-9(5-3-8)21-6-7-22-11-18-17-10(19(11)16)12(13,14)15/h2-5H,6-7,16H2,1H3
InChIKeyFILXCXMUVAMNBX-UHFFFAOYSA-N
XLogP2.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 2479054) is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is COc1ccc(OCCSc2nnc(C(F)(F)F)n2N)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is FILXCXMUVAMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-20-8-2-4-9(5-3-8)21-6-7-22-11-18-17-10(19(11)16)12(13,14)15/h2-5H,6-7,16H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 334.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2479054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).