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

C21H23ClN4O3S — CID 3181110

IUPACN-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-15-7-9-16(10-8-15)29-13-19-24-25-21(26(19)11-12-28-2)30-14-20(27)23-18-6-4-3-5-17(18)22/h3-10H,11-14H2,1-2H3,(H,23,27)
InChIKeyWFPNPTMNKKBWRB-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.20
Rot. Bonds10

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

N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181110) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181110
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-15-7-9-16(10-8-15)29-13-19-24-25-21(26(19)11-12-28-2)30-14-20(27)23-18-6-4-3-5-17(18)22/h3-10H,11-14H2,1-2H3,(H,23,27)
InChIKeyWFPNPTMNKKBWRB-UHFFFAOYSA-N
XLogP4.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134646
N-(2-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165691
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153765
ethyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3170273
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045941
N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212966
N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170120
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 7815447
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
N-(2,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045345

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181110) is N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WFPNPTMNKKBWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15-7-9-16(10-8-15)29-13-19-24-25-21(26(19)11-12-28-2)30-14-20(27)23-18-6-4-3-5-17(18)22/h3-10H,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.96 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).