3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine

C19H20F2N4O2S — CID 24675050

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(OCCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c1
InChIInChI=1S/C19H20F2N4O2S/c1-13-4-2-5-16(12-13)26-10-3-11-28-19-24-23-17(25(19)22)14-6-8-15(9-7-14)27-18(20)21/h2,4-9,12,18H,3,10-11,22H2,1H3
InChIKeyCLLYTRLNJGVZIX-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.13
Rot. Bonds9

About 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine

3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 24675050) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID24675050
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(OCCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c1
InChIInChI=1S/C19H20F2N4O2S/c1-13-4-2-5-16(12-13)26-10-3-11-28-19-24-23-17(25(19)22)14-6-8-15(9-7-14)27-18(20)21/h2,4-9,12,18H,3,10-11,22H2,1H3
InChIKeyCLLYTRLNJGVZIX-UHFFFAOYSA-N
XLogP4.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-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-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine (CID 24675050) is 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine is Cc1cccc(OCCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is CLLYTRLNJGVZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-13-4-2-5-16(12-13)26-10-3-11-28-19-24-23-17(25(19)22)14-6-8-15(9-7-14)27-18(20)21/h2,4-9,12,18H,3,10-11,22H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 406.46 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24675050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).