N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide

C21H31N5O3S2 — CID 55407895

IUPACN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide
SMILESCSc1nnc(CCCNC(=O)CCNS(=O)(=O)C=Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C21H31N5O3S2/c1-17(2)16-26-19(24-25-21(26)30-3)10-7-13-22-20(27)11-14-23-31(28,29)15-12-18-8-5-4-6-9-18/h4-6,8-9,12,15,17,23H,7,10-11,13-14,16H2,1-3H3,(H,22,27)
InChIKeyFGAOLXXRCVLURZ-UHFFFAOYSA-N
MW465.65 g/mol
LogP2.69
Rot. Bonds13

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide (PubChem CID 55407895) has the molecular formula C21H31N5O3S2 and a molecular weight of 465.65 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide
PubChem CID55407895
Molecular FormulaC21H31N5O3S2
Molecular Weight465.65 g/mol
Exact Mass465.19
IUPAC NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide
SMILESCSc1nnc(CCCNC(=O)CCNS(=O)(=O)C=Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C21H31N5O3S2/c1-17(2)16-26-19(24-25-21(26)30-3)10-7-13-22-20(27)11-14-23-31(28,29)15-12-18-8-5-4-6-9-18/h4-6,8-9,12,15,17,23H,7,10-11,13-14,16H2,1-3H3,(H,22,27)
InChIKeyFGAOLXXRCVLURZ-UHFFFAOYSA-N
XLogP2.69
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)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

3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600956
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide
CID 55937747
2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391205
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide?
The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide (CID 55407895) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide.
What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide?
The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide is CSc1nnc(CCCNC(=O)CCNS(=O)(=O)C=Cc2ccccc2)n1CC(C)C.
What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide?
The InChIKey is FGAOLXXRCVLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S2/c1-17(2)16-26-19(24-25-21(26)30-3)10-7-13-22-20(27)11-14-23-31(28,29)15-12-18-8-5-4-6-9-18/h4-6,8-9,12,15,17,23H,7,10-11,13-14,16H2,1-3H3,(H,22,27).
What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide?
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide has a molecular weight of 465.65 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide is sourced from PubChem (CID 55407895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).