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

C24H21ClN4O3S — CID 1154564

IUPACN-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-2-32-17-13-11-16(12-14-17)29-23(18-7-3-6-10-21(18)30)27-28-24(29)33-15-22(31)26-20-9-5-4-8-19(20)25/h3-14,30H,2,15H2,1H3,(H,26,31)
InChIKeyLRMRVEPTDZOSLR-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.42
Rot. Bonds8

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

N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154564) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154564
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC NameN-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-2-32-17-13-11-16(12-14-17)29-23(18-7-3-6-10-21(18)30)27-28-24(29)33-15-22(31)26-20-9-5-4-8-19(20)25/h3-14,30H,2,15H2,1H3,(H,26,31)
InChIKeyLRMRVEPTDZOSLR-UHFFFAOYSA-N
XLogP5.42
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2039478
N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17379418
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 27696339
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3996732
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4241490
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3609394

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154564) is N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccccc2O)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LRMRVEPTDZOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-2-32-17-13-11-16(12-14-17)29-23(18-7-3-6-10-21(18)30)27-28-24(29)33-15-22(31)26-20-9-5-4-8-19(20)25/h3-14,30H,2,15H2,1H3,(H,26,31).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.98 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).