N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H21ClN4O2S — CID 46685326

IUPACN-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1C1CC1
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(14-7-8-14)24-25-21(26)29-13-19(27)23-15-9-11-16(12-10-15)28-18-6-4-3-5-17(18)22/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,23,27)
InChIKeyKNBINYJKITXSCI-UHFFFAOYSA-N
MW428.95 g/mol
LogP5.35
Rot. Bonds8

About N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46685326) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46685326
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1C1CC1
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(14-7-8-14)24-25-21(26)29-13-19(27)23-15-9-11-16(12-10-15)28-18-6-4-3-5-17(18)22/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,23,27)
InChIKeyKNBINYJKITXSCI-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
N-[4-(2-chlorophenoxy)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 25386787
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669153
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8724023

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46685326) is N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1C1CC1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KNBINYJKITXSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-2-26-20(14-7-8-14)24-25-21(26)29-13-19(27)23-15-9-11-16(12-10-15)28-18-6-4-3-5-17(18)22/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,23,27).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 428.95 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).