2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C22H20ClN5O2S — CID 18573906

IUPAC2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN5O2S/c1-2-30-19-11-9-18(10-12-19)24-20(29)15-31-22-26-25-21(16-5-7-17(23)8-6-16)28(22)27-13-3-4-14-27/h3-14H,2,15H2,1H3,(H,24,29)
InChIKeyRAOAACYTTQPRGJ-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.84
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 18573906) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID18573906
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN5O2S/c1-2-30-19-11-9-18(10-12-19)24-20(29)15-31-22-26-25-21(16-5-7-17(23)8-6-16)28(22)27-13-3-4-14-27/h3-14H,2,15H2,1H3,(H,24,29)
InChIKeyRAOAACYTTQPRGJ-UHFFFAOYSA-N
XLogP4.84
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579918
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 35640704
2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7267693
N-(4-chlorophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7579991
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512
N-(3-chloro-4-fluorophenyl)-2-[(5-pyridin-4-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843369
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
N-(4-ethoxyphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101069
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571663
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 18573906) is 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is RAOAACYTTQPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-2-30-19-11-9-18(10-12-19)24-20(29)15-31-22-26-25-21(16-5-7-17(23)8-6-16)28(22)27-13-3-4-14-27/h3-14H,2,15H2,1H3,(H,24,29).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 453.96 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 18573906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).