2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

C15H19BrN4OS2 — CID 56535832

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1c(CNC(=O)CSc2cc(C)c(Br)cc2C)n[nH]c1=S
InChIInChI=1S/C15H19BrN4OS2/c1-4-20-13(18-19-15(20)22)7-17-14(21)8-23-12-6-9(2)11(16)5-10(12)3/h5-6H,4,7-8H2,1-3H3,(H,17,21)(H,19,22)
InChIKeyNEFCXCIYOJDCMM-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.75
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 56535832) has the molecular formula C15H19BrN4OS2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID56535832
Molecular FormulaC15H19BrN4OS2
Molecular Weight415.38 g/mol
Exact Mass414.02
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1c(CNC(=O)CSc2cc(C)c(Br)cc2C)n[nH]c1=S
InChIInChI=1S/C15H19BrN4OS2/c1-4-20-13(18-19-15(20)22)7-17-14(21)8-23-12-6-9(2)11(16)5-10(12)3/h5-6H,4,7-8H2,1-3H3,(H,17,21)(H,19,22)
InChIKeyNEFCXCIYOJDCMM-UHFFFAOYSA-N
XLogP3.75
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 56543919
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
CID 47388358

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 56535832) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is CCn1c(CNC(=O)CSc2cc(C)c(Br)cc2C)n[nH]c1=S.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is NEFCXCIYOJDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS2/c1-4-20-13(18-19-15(20)22)7-17-14(21)8-23-12-6-9(2)11(16)5-10(12)3/h5-6H,4,7-8H2,1-3H3,(H,17,21)(H,19,22).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 415.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 56535832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).