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

C19H21ClN4O3S — CID 8806944

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)o1
InChIInChI=1S/C19H21ClN4O3S/c1-13-4-7-16(27-13)10-23(2)18(25)12-28-19-22-21-17(24(19)3)11-26-15-8-5-14(20)6-9-15/h4-9H,10-12H2,1-3H3
InChIKeyWZSVUUIJHPSCCV-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.70
Rot. Bonds8

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 8806944) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID8806944
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)o1
InChIInChI=1S/C19H21ClN4O3S/c1-13-4-7-16(27-13)10-23(2)18(25)12-28-19-22-21-17(24(19)3)11-26-15-8-5-14(20)6-9-15/h4-9H,10-12H2,1-3H3
InChIKeyWZSVUUIJHPSCCV-UHFFFAOYSA-N
XLogP3.70
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 34432125
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377654
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 42988421
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 3181154
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112785226
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42976688
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 18270874
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 8806944) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)o1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is WZSVUUIJHPSCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-13-4-7-16(27-13)10-23(2)18(25)12-28-19-22-21-17(24(19)3)11-26-15-8-5-14(20)6-9-15/h4-9H,10-12H2,1-3H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 420.92 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 8806944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).