2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

C20H19BrN4O2S — CID 2118314

IUPAC2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H19BrN4O2S/c21-15-5-8-17(9-6-15)27-11-18-23-20(25-24-18)28-12-19(26)22-16-7-4-13-2-1-3-14(13)10-16/h4-10H,1-3,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyOSGAQQJWTQVGGR-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.37
Rot. Bonds7

About 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide (PubChem CID 2118314) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
PubChem CID2118314
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H19BrN4O2S/c21-15-5-8-17(9-6-15)27-11-18-23-20(25-24-18)28-12-19(26)22-16-7-4-13-2-1-3-14(13)10-16/h4-10H,1-3,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyOSGAQQJWTQVGGR-UHFFFAOYSA-N
XLogP4.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378959
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2126186
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537966
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(2,3-dihydro-1H-inden-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 38651828
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 2710612

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide (CID 2118314) is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide is O=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The InChIKey is OSGAQQJWTQVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c21-15-5-8-17(9-6-15)27-11-18-23-20(25-24-18)28-12-19(26)22-16-7-4-13-2-1-3-14(13)10-16/h4-10H,1-3,11-12H2,(H,22,26)(H,23,24,25).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide has a molecular weight of 459.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide is sourced from PubChem (CID 2118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).