5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole

C28H28N4OS2 — CID 4869110

IUPAC5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCCOc1ccc(C2=NCC(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C28H28N4OS2/c1-4-33-24-14-11-22(12-15-24)27-29-17-25(35-27)18-34-28-31-30-26(21-8-6-5-7-9-21)32(28)23-13-10-19(2)20(3)16-23/h5-16,25H,4,17-18H2,1-3H3
InChIKeyOFPXEJSRJUHNDA-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.60
Rot. Bonds8

About 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole

5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole (PubChem CID 4869110) has the molecular formula C28H28N4OS2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole
PubChem CID4869110
Molecular FormulaC28H28N4OS2
Molecular Weight500.69 g/mol
Exact Mass500.17
IUPAC Name5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCCOc1ccc(C2=NCC(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C28H28N4OS2/c1-4-33-24-14-11-22(12-15-24)27-29-17-25(35-27)18-34-28-31-30-26(21-8-6-5-7-9-21)32(28)23-13-10-19(2)20(3)16-23/h5-16,25H,4,17-18H2,1-3H3
InChIKeyOFPXEJSRJUHNDA-UHFFFAOYSA-N
XLogP6.60
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole (CID 4869110) is 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole is CCOc1ccc(C2=NCC(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)S2)cc1.
What is the InChIKey of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is OFPXEJSRJUHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS2/c1-4-33-24-14-11-22(12-15-24)27-29-17-25(35-27)18-34-28-31-30-26(21-8-6-5-7-9-21)32(28)23-13-10-19(2)20(3)16-23/h5-16,25H,4,17-18H2,1-3H3.
What are the key properties of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole?
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 500.69 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 4869110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).