N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21BrN4O2S — CID 45007093

IUPACN-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C21H21BrN4O2S/c1-4-11-26-20(16-7-5-6-8-18(16)28-3)24-25-21(26)29-13-19(27)23-17-10-9-15(22)12-14(17)2/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)
InChIKeyBOLUODQIDLAWNH-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.94
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 45007093) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID45007093
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C21H21BrN4O2S/c1-4-11-26-20(16-7-5-6-8-18(16)28-3)24-25-21(26)29-13-19(27)23-17-10-9-15(22)12-14(17)2/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)
InChIKeyBOLUODQIDLAWNH-UHFFFAOYSA-N
XLogP4.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040770
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17301660
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3980300
N-(4-bromo-2-methylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378487
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3808532
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728308
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167179
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729925
N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136522
4-[[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2552099

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 45007093) is N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1OC.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BOLUODQIDLAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-4-11-26-20(16-7-5-6-8-18(16)28-3)24-25-21(26)29-13-19(27)23-17-10-9-15(22)12-14(17)2/h4-10,12H,1,11,13H2,2-3H3,(H,23,27).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.40 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 45007093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).