N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H17BrN4OS — CID 126215604

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c1C
InChIInChI=1S/C18H17BrN4OS/c1-12-13(2)16(9-8-15(12)19)21-17(24)10-25-18-20-11-23(22-18)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyFEYNQMLYJJJBBT-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.38
Rot. Bonds5

About N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 126215604) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID126215604
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c1C
InChIInChI=1S/C18H17BrN4OS/c1-12-13(2)16(9-8-15(12)19)21-17(24)10-25-18-20-11-23(22-18)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyFEYNQMLYJJJBBT-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
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CID 42294902
N-(4-methyl-3-sulfamoylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587170
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3268735
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364146
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
N-(1-ethylpiperidin-4-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493881
N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55496149
N-(cyclopropylcarbamoyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134421
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 126215604) is N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(Br)ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c1C.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FEYNQMLYJJJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-12-13(2)16(9-8-15(12)19)21-17(24)10-25-18-20-11-23(22-18)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,24).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 417.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 126215604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).