2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C20H21ClN4O2S — CID 43884479

IUPAC2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)N(C)c2ccccc2)n1C
InChIInChI=1S/C20H21ClN4O2S/c1-14(27-17-12-8-7-11-16(17)21)19-22-23-20(25(19)3)28-13-18(26)24(2)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3
InChIKeyDVDZFAPNMXNKBA-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.36
Rot. Bonds7

About 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 43884479) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID43884479
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCC(Oc1ccccc1Cl)c1nnc(SCC(=O)N(C)c2ccccc2)n1C
InChIInChI=1S/C20H21ClN4O2S/c1-14(27-17-12-8-7-11-16(17)21)19-22-23-20(25(19)3)28-13-18(26)24(2)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3
InChIKeyDVDZFAPNMXNKBA-UHFFFAOYSA-N
XLogP4.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884487
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 43869171
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508
N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884534
N-(3-chloro-4-methylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126178060
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483
ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19640734
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305747
N-(3-chloro-2-methylphenyl)-2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635811
2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126163905
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 19638259
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635754

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 43884479) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CC(Oc1ccccc1Cl)c1nnc(SCC(=O)N(C)c2ccccc2)n1C.
What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is DVDZFAPNMXNKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14(27-17-12-8-7-11-16(17)21)19-22-23-20(25(19)3)28-13-18(26)24(2)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 416.93 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 43884479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).