2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

C20H23N5O4S — CID 16560966

IUPAC2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(COc3cccc(OC)c3)n2N)c1
InChIInChI=1S/C20H23N5O4S/c1-27-15-6-3-5-14(9-15)11-22-19(26)13-30-20-24-23-18(25(20)21)12-29-17-8-4-7-16(10-17)28-2/h3-10H,11-13,21H2,1-2H3,(H,22,26)
InChIKeyRYELDWPLCDXJDO-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.00
Rot. Bonds10

About 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 16560966) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID16560966
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(COc3cccc(OC)c3)n2N)c1
InChIInChI=1S/C20H23N5O4S/c1-27-15-6-3-5-14(9-15)11-22-19(26)13-30-20-24-23-18(25(20)21)12-29-17-8-4-7-16(10-17)28-2/h3-10H,11-13,21H2,1-2H3,(H,22,26)
InChIKeyRYELDWPLCDXJDO-UHFFFAOYSA-N
XLogP2.00
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46819145
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 55380018
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 55380068
3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30862356
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 16560966) is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(COc3cccc(OC)c3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is RYELDWPLCDXJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-27-15-6-3-5-14(9-15)11-22-19(26)13-30-20-24-23-18(25(20)21)12-29-17-8-4-7-16(10-17)28-2/h3-10H,11-13,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 16560966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).