N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20Cl2N4O2S — CID 21166218

IUPACN-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1C
InChIInChI=1S/C20H20Cl2N4O2S/c1-12-6-4-9-16(13(12)2)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-8-5-7-14(21)19(15)22/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyUBMRYXNDPSXBFY-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.05
Rot. Bonds7

About N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21166218) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21166218
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC NameN-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1C
InChIInChI=1S/C20H20Cl2N4O2S/c1-12-6-4-9-16(13(12)2)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-8-5-7-14(21)19(15)22/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyUBMRYXNDPSXBFY-UHFFFAOYSA-N
XLogP5.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17266220
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21166228
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 21166585
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19633865
N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378174
N-(2-chlorophenyl)-2-[[4-methyl-5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3631812
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1149271
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21166218) is N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1C.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UBMRYXNDPSXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-12-6-4-9-16(13(12)2)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-8-5-7-14(21)19(15)22/h4-9H,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.38 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21166218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).