3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C21H25FN4O2S — CID 31716902

IUPAC3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(F)cc1CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C21H25FN4O2S/c1-21(2,3)15-5-8-17(9-6-15)28-12-19-24-25-20(26(19)23)29-13-14-11-16(22)7-10-18(14)27-4/h5-11H,12-13,23H2,1-4H3
InChIKeyZIMUPIFMGASZIM-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.31
Rot. Bonds7

About 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 31716902) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID31716902
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(F)cc1CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C21H25FN4O2S/c1-21(2,3)15-5-8-17(9-6-15)28-12-19-24-25-20(26(19)23)29-13-14-11-16(22)7-10-18(14)27-4/h5-11H,12-13,23H2,1-4H3
InChIKeyZIMUPIFMGASZIM-UHFFFAOYSA-N
XLogP4.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7989843
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 24558091
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 47094114
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46621592
3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 31716902) is 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(F)cc1CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ZIMUPIFMGASZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-21(2,3)15-5-8-17(9-6-15)28-12-19-24-25-20(26(19)23)29-13-14-11-16(22)7-10-18(14)27-4/h5-11H,12-13,23H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 416.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 31716902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).