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

C21H27N5O2S — CID 2150643

IUPACN-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCOC)cc1
InChIInChI=1S/C21H27N5O2S/c1-4-16-7-9-17(10-8-16)22-20(27)15-29-21-24-23-19(26(21)12-13-28-3)14-18-6-5-11-25(18)2/h5-11H,4,12-15H2,1-3H3,(H,22,27)
InChIKeyULVODSCHEZDWJB-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.15
Rot. Bonds10

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

N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2150643) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2150643
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCOC)cc1
InChIInChI=1S/C21H27N5O2S/c1-4-16-7-9-17(10-8-16)22-20(27)15-29-21-24-23-19(26(21)12-13-28-3)14-18-6-5-11-25(18)2/h5-11H,4,12-15H2,1-3H3,(H,22,27)
InChIKeyULVODSCHEZDWJB-UHFFFAOYSA-N
XLogP3.15
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150649
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
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7815739
N-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303713
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2150016
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-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2150643) is N-(4-ethylphenyl)-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-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCOC)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ULVODSCHEZDWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-4-16-7-9-17(10-8-16)22-20(27)15-29-21-24-23-19(26(21)12-13-28-3)14-18-6-5-11-25(18)2/h5-11H,4,12-15H2,1-3H3,(H,22,27).
What are the key properties of N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2150643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).