3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C20H28N4O2S — CID 46822664

IUPAC3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C20H28N4O2S/c1-12(2)11-24-18(9-8-17(21)25)22-23-20(24)27-15(5)19(26)16-10-13(3)6-7-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,21,25)
InChIKeyKYJLTHHWZDMISR-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.33
Rot. Bonds9

About 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 46822664) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID46822664
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C20H28N4O2S/c1-12(2)11-24-18(9-8-17(21)25)22-23-20(24)27-15(5)19(26)16-10-13(3)6-7-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,21,25)
InChIKeyKYJLTHHWZDMISR-UHFFFAOYSA-N
XLogP3.33
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]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

2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 43046753
3-[5-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8964285
3-[5-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624425
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylphenyl)propan-1-one
CID 8723993
(2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168823
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
3-[4-(2-methylpropyl)-5-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 24578063

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 46822664) is 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is Cc1ccc(C)c(C(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c1.
What is the InChIKey of 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is KYJLTHHWZDMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-12(2)11-24-18(9-8-17(21)25)22-23-20(24)27-15(5)19(26)16-10-13(3)6-7-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,21,25).
What are the key properties of 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 388.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 46822664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).