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

C16H21BrN4O3S — CID 56543044

IUPAC2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NCc2n[nH]c(=S)n2C)cc1OCC
InChIInChI=1S/C16H21BrN4O3S/c1-4-23-12-6-10(11(17)8-13(12)24-5-2)7-15(22)18-9-14-19-20-16(25)21(14)3/h6,8H,4-5,7,9H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyTWAGHFIHTWRWHY-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.90
Rot. Bonds8

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

2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 56543044) has the molecular formula C16H21BrN4O3S and a molecular weight of 429.34 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID56543044
Molecular FormulaC16H21BrN4O3S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NCc2n[nH]c(=S)n2C)cc1OCC
InChIInChI=1S/C16H21BrN4O3S/c1-4-23-12-6-10(11(17)8-13(12)24-5-2)7-15(22)18-9-14-19-20-16(25)21(14)3/h6,8H,4-5,7,9H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyTWAGHFIHTWRWHY-UHFFFAOYSA-N
XLogP2.90
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 56543044) is 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is CCOc1cc(Br)c(CC(=O)NCc2n[nH]c(=S)n2C)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is TWAGHFIHTWRWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3S/c1-4-23-12-6-10(11(17)8-13(12)24-5-2)7-15(22)18-9-14-19-20-16(25)21(14)3/h6,8H,4-5,7,9H2,1-3H3,(H,18,22)(H,20,25).
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 429.34 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 56543044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).