2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C19H21N5O3S2 — CID 2229104

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21N5O3S2/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)28-13-18(25)21-15-8-10-16(11-9-15)29(20,26)27/h3-11H,2,12-13H2,1H3,(H,21,25)(H2,20,26,27)
InChIKeyKCSMGVUZHZHHTD-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.27
Rot. Bonds8

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 2229104) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID2229104
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21N5O3S2/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)28-13-18(25)21-15-8-10-16(11-9-15)29(20,26)27/h3-11H,2,12-13H2,1H3,(H,21,25)(H2,20,26,27)
InChIKeyKCSMGVUZHZHHTD-UHFFFAOYSA-N
XLogP2.27
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 2229104) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is KCSMGVUZHZHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)28-13-18(25)21-15-8-10-16(11-9-15)29(20,26)27/h3-11H,2,12-13H2,1H3,(H,21,25)(H2,20,26,27).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 431.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 2229104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).