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

C21H20FN5O3S2 — CID 16567193

IUPAC3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3csc(COc4ccc(F)cc4)n3)n2N)cc1OC
InChIInChI=1S/C21H20FN5O3S2/c1-28-17-8-3-13(9-18(17)29-2)20-25-26-21(27(20)23)32-12-15-11-31-19(24-15)10-30-16-6-4-14(22)5-7-16/h3-9,11H,10,12,23H2,1-2H3
InChIKeyFEEZXRIHGWRUKE-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.14
Rot. Bonds9

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

3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 16567193) has the molecular formula C21H20FN5O3S2 and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID16567193
Molecular FormulaC21H20FN5O3S2
Molecular Weight473.56 g/mol
Exact Mass473.10
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3csc(COc4ccc(F)cc4)n3)n2N)cc1OC
InChIInChI=1S/C21H20FN5O3S2/c1-28-17-8-3-13(9-18(17)29-2)20-25-26-21(27(20)23)32-12-15-11-31-19(24-15)10-30-16-6-4-14(22)5-7-16/h3-9,11H,10,12,23H2,1-2H3
InChIKeyFEEZXRIHGWRUKE-UHFFFAOYSA-N
XLogP4.14
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 16567193) is 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3csc(COc4ccc(F)cc4)n3)n2N)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is FEEZXRIHGWRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S2/c1-28-17-8-3-13(9-18(17)29-2)20-25-26-21(27(20)23)32-12-15-11-31-19(24-15)10-30-16-6-4-14(22)5-7-16/h3-9,11H,10,12,23H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 473.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).