2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C13H15BrN4OS — CID 64511275

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-9-5-10(14)3-4-11(9)20-7-13(19)18(2)6-12-15-8-16-17-12/h3-5,8H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQKWOHJNTHCZEQR-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.63
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64511275) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64511275
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-9-5-10(14)3-4-11(9)20-7-13(19)18(2)6-12-15-8-16-17-12/h3-5,8H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQKWOHJNTHCZEQR-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide 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

2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512824
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
2-(4-bromophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512644
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511647
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
CID 30509851
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide
CID 64510108
N-methyl-2-(4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510523
4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 146086220
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
2-(4-chloro-3-methylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512799

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64511275) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is Cc1cc(Br)ccc1SCC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is QKWOHJNTHCZEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-9-5-10(14)3-4-11(9)20-7-13(19)18(2)6-12-15-8-16-17-12/h3-5,8H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 355.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64511275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).