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

C23H24N6OS — CID 26081756

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H24N6OS/c1-17-3-7-19(8-4-17)22-26-27-23(31)28(22)16-12-21(30)24-14-11-18-5-9-20(10-6-18)29-15-2-13-25-29/h2-10,13,15H,11-12,14,16H2,1H3,(H,24,30)(H,27,31)
InChIKeyISWNHKOQLYYCNO-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.85
Rot. Bonds8

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide (PubChem CID 26081756) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
PubChem CID26081756
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H24N6OS/c1-17-3-7-19(8-4-17)22-26-27-23(31)28(22)16-12-21(30)24-14-11-18-5-9-20(10-6-18)29-15-2-13-25-29/h2-10,13,15H,11-12,14,16H2,1H3,(H,24,30)(H,27,31)
InChIKeyISWNHKOQLYYCNO-UHFFFAOYSA-N
XLogP3.85
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16606311
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55388771
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 30102749
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728
2-(4-methylphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 41412961
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27774209
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42150657
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55694081
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide (CID 26081756) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The InChIKey is ISWNHKOQLYYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-17-3-7-19(8-4-17)22-26-27-23(31)28(22)16-12-21(30)24-14-11-18-5-9-20(10-6-18)29-15-2-13-25-29/h2-10,13,15H,11-12,14,16H2,1H3,(H,24,30)(H,27,31).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide has a molecular weight of 432.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 26081756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).