2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C14H12BrN5OS2 — CID 7339291

IUPAC2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C14H12BrN5OS2/c1-20-12(9-4-2-3-5-10(9)15)18-19-14(20)23-8-11(21)17-13-16-6-7-22-13/h2-7H,8H2,1H3,(H,16,17,21)
InChIKeyPRSAJKJOENGSAH-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.43
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 7339291) has the molecular formula C14H12BrN5OS2 and a molecular weight of 410.32 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID7339291
Molecular FormulaC14H12BrN5OS2
Molecular Weight410.32 g/mol
Exact Mass408.97
IUPAC Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C14H12BrN5OS2/c1-20-12(9-4-2-3-5-10(9)15)18-19-14(20)23-8-11(21)17-13-16-6-7-22-13/h2-7H,8H2,1H3,(H,16,17,21)
InChIKeyPRSAJKJOENGSAH-UHFFFAOYSA-N
XLogP3.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 7339291) is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PRSAJKJOENGSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5OS2/c1-20-12(9-4-2-3-5-10(9)15)18-19-14(20)23-8-11(21)17-13-16-6-7-22-13/h2-7H,8H2,1H3,(H,16,17,21).
What are the key properties of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 410.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7339291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).