N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C20H23N5O3S2 — CID 56548184

IUPACN-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1S(N)(=O)=O
InChIInChI=1S/C20H23N5O3S2/c1-3-14-8-9-16(12-17(14)30(21,27)28)22-18(26)10-11-25-19(23-24-20(25)29)15-6-4-13(2)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,24,29)(H2,21,27,28)
InChIKeyZXSMSKIKJCJDDV-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.15
Rot. Bonds7

About N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 56548184) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID56548184
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1S(N)(=O)=O
InChIInChI=1S/C20H23N5O3S2/c1-3-14-8-9-16(12-17(14)30(21,27)28)22-18(26)10-11-25-19(23-24-20(25)29)15-6-4-13(2)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,24,29)(H2,21,27,28)
InChIKeyZXSMSKIKJCJDDV-UHFFFAOYSA-N
XLogP3.15
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 56548184) is N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCc1ccc(NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1S(N)(=O)=O.
What is the InChIKey of N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ZXSMSKIKJCJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-3-14-8-9-16(12-17(14)30(21,27)28)22-18(26)10-11-25-19(23-24-20(25)29)15-6-4-13(2)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,24,29)(H2,21,27,28).
What are the key properties of N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 56548184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).