N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H15BrN4O2S — CID 9346790

IUPACN-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c(Br)c1
InChIInChI=1S/C14H15BrN4O2S/c1-8-2-5-11(10(15)6-8)16-12(20)7-22-14-18-17-13(21)19(14)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyASLAGCLGGVJOKZ-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.71
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9346790) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9346790
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c(Br)c1
InChIInChI=1S/C14H15BrN4O2S/c1-8-2-5-11(10(15)6-8)16-12(20)7-22-14-18-17-13(21)19(14)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyASLAGCLGGVJOKZ-UHFFFAOYSA-N
XLogP2.71
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9346686
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9347445
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 18202035
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 9347450
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 8889835
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35985260
N-(2-bromo-4-methylphenyl)-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 41037744
N-(2-bromo-4-methylphenyl)-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 41037745

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9346790) is N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ASLAGCLGGVJOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-8-2-5-11(10(15)6-8)16-12(20)7-22-14-18-17-13(21)19(14)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 383.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9346790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).