2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C20H23N5O4S — CID 662732

IUPAC2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1
InChIInChI=1S/C20H23N5O4S/c1-4-29-15-7-5-6-13(8-15)19-23-24-20(25(19)21)30-12-18(26)22-14-9-16(27-2)11-17(10-14)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)
InChIKeyIITJFEVOEXSPSN-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.81
Rot. Bonds9

About 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 662732) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID662732
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1
InChIInChI=1S/C20H23N5O4S/c1-4-29-15-7-5-6-13(8-15)19-23-24-20(25(19)21)30-12-18(26)22-14-9-16(27-2)11-17(10-14)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)
InChIKeyIITJFEVOEXSPSN-UHFFFAOYSA-N
XLogP2.81
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 662732) is 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is IITJFEVOEXSPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-4-29-15-7-5-6-13(8-15)19-23-24-20(25(19)21)30-12-18(26)22-14-9-16(27-2)11-17(10-14)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.81, 9 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-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 662732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).