2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

C21H23BrN4OS — CID 3167018

IUPAC2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C
InChIInChI=1S/C21H23BrN4OS/c1-4-14-9-8-10-15(5-2)19(14)23-18(27)13-28-21-25-24-20(26(21)3)16-11-6-7-12-17(16)22/h6-12H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyJUVPNRXPEFWHCW-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.10
Rot. Bonds7

About 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 3167018) has the molecular formula C21H23BrN4OS and a molecular weight of 459.41 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
PubChem CID3167018
Molecular FormulaC21H23BrN4OS
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C
InChIInChI=1S/C21H23BrN4OS/c1-4-14-9-8-10-15(5-2)19(14)23-18(27)13-28-21-25-24-20(26(21)3)16-11-6-7-12-17(16)22/h6-12H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyJUVPNRXPEFWHCW-UHFFFAOYSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-diethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1206517
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
N-(2,6-diethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730543
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19731846
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315462
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3137616
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
N-(2-bromo-4-methylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1136140
2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19720775

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (CID 3167018) is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is JUVPNRXPEFWHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4OS/c1-4-14-9-8-10-15(5-2)19(14)23-18(27)13-28-21-25-24-20(26(21)3)16-11-6-7-12-17(16)22/h6-12H,4-5,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 459.41 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 3167018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).