2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide

C14H15Br3N4O2S — CID 5010107

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide
SMILESCOc1cc(Br)c(NC(=O)CSc2n[nH]c(C(C)C)n2)c(Br)c1Br
InChIInChI=1S/C14H15Br3N4O2S/c1-6(2)13-19-14(21-20-13)24-5-9(22)18-12-7(15)4-8(23-3)10(16)11(12)17/h4,6H,5H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyFHKLFDUNMGRHIT-UHFFFAOYSA-N
MW543.08 g/mol
LogP4.95
Rot. Bonds6

About 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide (PubChem CID 5010107) has the molecular formula C14H15Br3N4O2S and a molecular weight of 543.08 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide
PubChem CID5010107
Molecular FormulaC14H15Br3N4O2S
Molecular Weight543.08 g/mol
Exact Mass539.85
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide
SMILESCOc1cc(Br)c(NC(=O)CSc2n[nH]c(C(C)C)n2)c(Br)c1Br
InChIInChI=1S/C14H15Br3N4O2S/c1-6(2)13-19-14(21-20-13)24-5-9(22)18-12-7(15)4-8(23-3)10(16)11(12)17/h4,6H,5H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyFHKLFDUNMGRHIT-UHFFFAOYSA-N
XLogP4.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.08
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17403355
N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4050698
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 35798457
N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3479531
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3386523
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2117378
N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090862
N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4244565
1-(3,4-dimethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27264020

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide (CID 5010107) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide is COc1cc(Br)c(NC(=O)CSc2n[nH]c(C(C)C)n2)c(Br)c1Br.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide?
The InChIKey is FHKLFDUNMGRHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br3N4O2S/c1-6(2)13-19-14(21-20-13)24-5-9(22)18-12-7(15)4-8(23-3)10(16)11(12)17/h4,6H,5H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide has a molecular weight of 543.08 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,6-tribromo-4-methoxyphenyl)acetamide is sourced from PubChem (CID 5010107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).