2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole

C16H11BrN4S3 — CID 18708303

IUPAC2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H11BrN4S3/c1-10-9-23-16(18-10)24-15-20-19-14(13-3-2-8-22-13)21(15)12-6-4-11(17)5-7-12/h2-9H,1H3
InChIKeyJJEQIASZAOLRFX-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.67
Rot. Bonds4

About 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole

2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole (PubChem CID 18708303) has the molecular formula C16H11BrN4S3 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
PubChem CID18708303
Molecular FormulaC16H11BrN4S3
Molecular Weight435.40 g/mol
Exact Mass433.93
IUPAC Name2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H11BrN4S3/c1-10-9-23-16(18-10)24-15-20-19-14(13-3-2-8-22-13)21(15)12-6-4-11(17)5-7-12/h2-9H,1H3
InChIKeyJJEQIASZAOLRFX-UHFFFAOYSA-N
XLogP5.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole with MolForge

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Related Compounds

2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 18709417
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
4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18708862
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-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide
CID 18709120
4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
CID 18708188
4,5-dibromo-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707672
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708311
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
CID 39998156
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054
4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
CID 18707820
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole (CID 18708303) is 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole is Cc1csc(Sc2nnc(-c3cccs3)n2-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is JJEQIASZAOLRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S3/c1-10-9-23-16(18-10)24-15-20-19-14(13-3-2-8-22-13)21(15)12-6-4-11(17)5-7-12/h2-9H,1H3.
What are the key properties of 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 435.40 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 18708303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).