2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide

C21H23ClN4O4S — CID 55323981

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)cc1OCC
InChIInChI=1S/C21H23ClN4O4S/c1-4-29-17-9-7-14(11-18(17)30-5-2)23-19(27)12-31-21-24-20(25-26-21)15-10-13(22)6-8-16(15)28-3/h6-11H,4-5,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyXUNGJNUAVUVGAZ-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.66
Rot. Bonds10

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide (PubChem CID 55323981) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
PubChem CID55323981
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)cc1OCC
InChIInChI=1S/C21H23ClN4O4S/c1-4-29-17-9-7-14(11-18(17)30-5-2)23-19(27)12-31-21-24-20(25-26-21)15-10-13(22)6-8-16(15)28-3/h6-11H,4-5,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyXUNGJNUAVUVGAZ-UHFFFAOYSA-N
XLogP4.66
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide (CID 55323981) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)cc1OCC.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide?
The InChIKey is XUNGJNUAVUVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-4-29-17-9-7-14(11-18(17)30-5-2)23-19(27)12-31-21-24-20(25-26-21)15-10-13(22)6-8-16(15)28-3/h6-11H,4-5,12H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide has a molecular weight of 462.96 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide is sourced from PubChem (CID 55323981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).