2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

C26H29N5O3S — CID 55391038

IUPAC2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1CC(C)C
InChIInChI=1S/C26H29N5O3S/c1-17(2)15-30-22(28-29-26(30)35-3)10-7-13-27-23(32)19-11-12-20-21(14-19)25(34)31(24(20)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,27,32)
InChIKeyUNZOAOYVSRMDPC-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.81
Rot. Bonds10

About 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55391038) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID55391038
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1CC(C)C
InChIInChI=1S/C26H29N5O3S/c1-17(2)15-30-22(28-29-26(30)35-3)10-7-13-27-23(32)19-11-12-20-21(14-19)25(34)31(24(20)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,27,32)
InChIKeyUNZOAOYVSRMDPC-UHFFFAOYSA-N
XLogP3.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
CID 56509656
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55390931
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
CID 78810279
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (CID 55391038) is 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is CSc1nnc(CCCNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1CC(C)C.
What is the InChIKey of 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is UNZOAOYVSRMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17(2)15-30-22(28-29-26(30)35-3)10-7-13-27-23(32)19-11-12-20-21(14-19)25(34)31(24(20)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,27,32).
What are the key properties of 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55391038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).