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

C20H19N5O2S2 — CID 78762954

IUPAC3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4ccccc4)n3N)cs2)c(OC)c1
InChIInChI=1S/C20H19N5O2S2/c1-26-15-8-9-16(17(10-15)27-2)19-22-14(11-28-19)12-29-20-24-23-18(25(20)21)13-6-4-3-5-7-13/h3-11H,12,21H2,1-2H3
InChIKeyVGEZTOYDQOWCCV-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.09
Rot. Bonds7

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

3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 78762954) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID78762954
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4ccccc4)n3N)cs2)c(OC)c1
InChIInChI=1S/C20H19N5O2S2/c1-26-15-8-9-16(17(10-15)27-2)19-22-14(11-28-19)12-29-20-24-23-18(25(20)21)13-6-4-3-5-7-13/h3-11H,12,21H2,1-2H3
InChIKeyVGEZTOYDQOWCCV-UHFFFAOYSA-N
XLogP4.09
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29437569
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112782074

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 78762954) is 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is COc1ccc(-c2nc(CSc3nnc(-c4ccccc4)n3N)cs2)c(OC)c1.
What is the InChIKey of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is VGEZTOYDQOWCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-26-15-8-9-16(17(10-15)27-2)19-22-14(11-28-19)12-29-20-24-23-18(25(20)21)13-6-4-3-5-7-13/h3-11H,12,21H2,1-2H3.
What are the key properties of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 425.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 78762954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).