3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

C22H24ClN5O2S — CID 24587304

IUPAC3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCCC(=O)NC(N)=O)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-22(2,3)15-10-8-14(9-11-15)19-26-27-21(31-13-12-18(29)25-20(24)30)28(19)17-7-5-4-6-16(17)23/h4-11H,12-13H2,1-3H3,(H3,24,25,29,30)
InChIKeyPVKDYKGNMPJNGP-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.56
Rot. Bonds6

About 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 24587304) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID24587304
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCCC(=O)NC(N)=O)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-22(2,3)15-10-8-14(9-11-15)19-26-27-21(31-13-12-18(29)25-20(24)30)28(19)17-7-5-4-6-16(17)23/h4-11H,12-13H2,1-3H3,(H3,24,25,29,30)
InChIKeyPVKDYKGNMPJNGP-UHFFFAOYSA-N
XLogP4.56
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide 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

3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7564369
2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2433819
N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990053
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24587298
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
N-carbamoyl-3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25357345
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6066974
2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154535

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 24587304) is 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is CC(C)(C)c1ccc(-c2nnc(SCCC(=O)NC(N)=O)n2-c2ccccc2Cl)cc1.
What is the InChIKey of 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is PVKDYKGNMPJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-22(2,3)15-10-8-14(9-11-15)19-26-27-21(31-13-12-18(29)25-20(24)30)28(19)17-7-5-4-6-16(17)23/h4-11H,12-13H2,1-3H3,(H3,24,25,29,30).
What are the key properties of 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 457.99 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 24587304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).