2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19ClN4O2S — CID 1431629

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)c1C
InChIInChI=1S/C19H19ClN4O2S/c1-12-4-3-5-16(13(12)2)24-18(22-23-19(24)27-11-17(21)25)10-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H2,21,25)
InChIKeyAVTPMYUNYKRJPR-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.69
Rot. Bonds7

About 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1431629) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1431629
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)c1C
InChIInChI=1S/C19H19ClN4O2S/c1-12-4-3-5-16(13(12)2)24-18(22-23-19(24)27-11-17(21)25)10-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H2,21,25)
InChIKeyAVTPMYUNYKRJPR-UHFFFAOYSA-N
XLogP3.69
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154871
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
N-cyclopentyl-2-[[4-(2,3-dimethylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395618
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
2-[[5-[(4-chlorophenoxy)methyl]-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818570
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1431629) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)c1C.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AVTPMYUNYKRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-12-4-3-5-16(13(12)2)24-18(22-23-19(24)27-11-17(21)25)10-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H2,21,25).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1431629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).