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

C19H22BrN5O2S — CID 2150649

IUPACN-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrN5O2S/c1-24-9-3-4-16(24)12-17-22-23-19(25(17)10-11-27-2)28-13-18(26)21-15-7-5-14(20)6-8-15/h3-9H,10-13H2,1-2H3,(H,21,26)
InChIKeyJTLLBMUCKMIDEC-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.35
Rot. Bonds9

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

N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2150649) has the molecular formula C19H22BrN5O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2150649
Molecular FormulaC19H22BrN5O2S
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC NameN-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrN5O2S/c1-24-9-3-4-16(24)12-17-22-23-19(25(17)10-11-27-2)28-13-18(26)21-15-7-5-14(20)6-8-15/h3-9H,10-13H2,1-2H3,(H,21,26)
InChIKeyJTLLBMUCKMIDEC-UHFFFAOYSA-N
XLogP3.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150643
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150680
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7815739
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2150016
N-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308639
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4858465
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873883
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873835

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2150649) is N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JTLLBMUCKMIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S/c1-24-9-3-4-16(24)12-17-22-23-19(25(17)10-11-27-2)28-13-18(26)21-15-7-5-14(20)6-8-15/h3-9H,10-13H2,1-2H3,(H,21,26).
What are the key properties of N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.39 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2150649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).