N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide

C23H26ClN5O2S — CID 26720372

IUPACN-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide
SMILESCCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)Nc2cccc(NC(C)=O)c2)c1=S
InChIInChI=1S/C23H26ClN5O2S/c1-3-4-13-28-22(17-8-10-18(24)11-9-17)27-29(23(28)32)14-12-21(31)26-20-7-5-6-19(15-20)25-16(2)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyFAHWTGSMKQAFEI-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.52
Rot. Bonds9

About N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide

N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide (PubChem CID 26720372) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide
PubChem CID26720372
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide
SMILESCCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)Nc2cccc(NC(C)=O)c2)c1=S
InChIInChI=1S/C23H26ClN5O2S/c1-3-4-13-28-22(17-8-10-18(24)11-9-17)27-29(23(28)32)14-12-21(31)26-20-7-5-6-19(15-20)25-16(2)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyFAHWTGSMKQAFEI-UHFFFAOYSA-N
XLogP5.52
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]phenyl]hexanamide
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3-amino-N-[3-(1-butylimidazol-2-yl)phenyl]propanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide?
The IUPAC name of N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide (CID 26720372) is N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide.
What is the SMILES notation for N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide?
The canonical SMILES for N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide is CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)Nc2cccc(NC(C)=O)c2)c1=S.
What is the InChIKey of N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide?
The InChIKey is FAHWTGSMKQAFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-3-4-13-28-22(17-8-10-18(24)11-9-17)27-29(23(28)32)14-12-21(31)26-20-7-5-6-19(15-20)25-16(2)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide?
N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide has a molecular weight of 472.01 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide is sourced from PubChem (CID 26720372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).