3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

C20H17ClFN5O2S2 — CID 24596588

IUPAC3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccccc2F)nnc1SCc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClFN5O2S2/c21-13-5-7-15(8-6-13)28-10-19-24-14(11-30-19)12-31-20-26-25-18(27(20)23)9-29-17-4-2-1-3-16(17)22/h1-8,11H,9-10,12,23H2
InChIKeyZOGZLPUEJBAGBW-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.69
Rot. Bonds9

About 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24596588) has the molecular formula C20H17ClFN5O2S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24596588
Molecular FormulaC20H17ClFN5O2S2
Molecular Weight477.97 g/mol
Exact Mass477.05
IUPAC Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccccc2F)nnc1SCc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClFN5O2S2/c21-13-5-7-15(8-6-13)28-10-19-24-14(11-30-19)12-31-20-26-25-18(27(20)23)9-29-17-4-2-1-3-16(17)22/h1-8,11H,9-10,12,23H2
InChIKeyZOGZLPUEJBAGBW-UHFFFAOYSA-N
XLogP4.69
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 24592919
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
2-[(4-fluorophenoxy)methyl]-4-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 18099156
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545195
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (CID 24596588) is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is Nn1c(COc2ccccc2F)nnc1SCc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is ZOGZLPUEJBAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2S2/c21-13-5-7-15(8-6-13)28-10-19-24-14(11-30-19)12-31-20-26-25-18(27(20)23)9-29-17-4-2-1-3-16(17)22/h1-8,11H,9-10,12,23H2.
What are the key properties of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 477.97 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24596588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).