3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide

C21H20N6O3S — CID 17047473

IUPAC3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide
SMILESNn1c(CCc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H20N6O3S/c22-27-17(9-6-13-4-2-1-3-5-13)25-26-21(27)31-11-10-18(28)23-14-7-8-15-16(12-14)20(30)24-19(15)29/h1-5,7-8,12H,6,9-11,22H2,(H,23,28)(H,24,29,30)
InChIKeyUTGDYNOOMCMNQN-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.78
Rot. Bonds8

About 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide

3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide (PubChem CID 17047473) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide
PubChem CID17047473
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide
SMILESNn1c(CCc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H20N6O3S/c22-27-17(9-6-13-4-2-1-3-5-13)25-26-21(27)31-11-10-18(28)23-14-7-8-15-16(12-14)20(30)24-19(15)29/h1-5,7-8,12H,6,9-11,22H2,(H,23,28)(H,24,29,30)
InChIKeyUTGDYNOOMCMNQN-UHFFFAOYSA-N
XLogP1.78
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide?
The IUPAC name of 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide (CID 17047473) is 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide?
The canonical SMILES for 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide is Nn1c(CCc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide?
The InChIKey is UTGDYNOOMCMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c22-27-17(9-6-13-4-2-1-3-5-13)25-26-21(27)31-11-10-18(28)23-14-7-8-15-16(12-14)20(30)24-19(15)29/h1-5,7-8,12H,6,9-11,22H2,(H,23,28)(H,24,29,30).
What are the key properties of 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide?
3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide has a molecular weight of 436.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide is sourced from PubChem (CID 17047473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).