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

C24H27N5O2S2 — CID 29437569

IUPAC3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cs2)c1OC
InChIInChI=1S/C24H27N5O2S2/c1-24(2,3)16-11-9-15(10-12-16)21-27-28-23(29(21)25)33-14-17-13-32-22(26-17)18-7-6-8-19(30-4)20(18)31-5/h6-13H,14,25H2,1-5H3
InChIKeyFOWNYPXSFICKRF-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.39
Rot. Bonds7

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

3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29437569) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID29437569
Molecular FormulaC24H27N5O2S2
Molecular Weight481.65 g/mol
Exact Mass481.16
IUPAC Name3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cs2)c1OC
InChIInChI=1S/C24H27N5O2S2/c1-24(2,3)16-11-9-15(10-12-16)21-27-28-23(29(21)25)33-14-17-13-32-22(26-17)18-7-6-8-19(30-4)20(18)31-5/h6-13H,14,25H2,1-5H3
InChIKeyFOWNYPXSFICKRF-UHFFFAOYSA-N
XLogP5.39
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
2-(2,3-dimethoxyphenyl)-4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 52728170
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
CID 46683827

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 29437569) is 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cs2)c1OC.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is FOWNYPXSFICKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-24(2,3)16-11-9-15(10-12-16)21-27-28-23(29(21)25)33-14-17-13-32-22(26-17)18-7-6-8-19(30-4)20(18)31-5/h6-13H,14,25H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 481.65 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29437569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).