5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

C21H21BrN4S3 — CID 18708184

IUPAC5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)sc1Br
InChIInChI=1S/C21H21BrN4S3/c1-21(2,3)16-17(22)28-20(23-16)29-19-25-24-18(15-10-7-13-27-15)26(19)12-11-14-8-5-4-6-9-14/h4-10,13H,11-12H2,1-3H3
InChIKeyWOAHPRUGJLTZLI-UHFFFAOYSA-N
MW505.53 g/mol
LogP6.92
Rot. Bonds6

About 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18708184) has the molecular formula C21H21BrN4S3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18708184
Molecular FormulaC21H21BrN4S3
Molecular Weight505.53 g/mol
Exact Mass504.01
IUPAC Name5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)sc1Br
InChIInChI=1S/C21H21BrN4S3/c1-21(2,3)16-17(22)28-20(23-16)29-19-25-24-18(15-10-7-13-27-15)26(19)12-11-14-8-5-4-6-9-14/h4-10,13H,11-12H2,1-3H3
InChIKeyWOAHPRUGJLTZLI-UHFFFAOYSA-N
XLogP6.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromo-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707672
5-chloro-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole;2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 67673353
3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133494786
2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
CID 18778659
4-[3-[(4,5-dibromo-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
CID 18708656
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-3-phenylpropanamide
CID 1439442
4-(2-phenylethyl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18590345
4-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18708162
3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133389043

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18708184) is 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is CC(C)(C)c1nc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)sc1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is WOAHPRUGJLTZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4S3/c1-21(2,3)16-17(22)28-20(23-16)29-19-25-24-18(15-10-7-13-27-15)26(19)12-11-14-8-5-4-6-9-14/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 505.53 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).