3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide

C21H25N5O3S — CID 38538413

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide (PubChem CID 38538413) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
• PubChem CID: 38538413
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccnc2OCC)cc1
• InChI: InChI=1S/C21H25N5O3S/c1-3-28-17-9-7-15(8-10-17)19-24-25-21(30)26(19)13-11-18(27)23-14-16-6-5-12-22-20(16)29-4-2/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,23,27)(H,25,30)
• InChIKey: PRTCLMFTHLEWBT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide (CID 38538413) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide.

What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide?

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccnc2OCC)cc1.

What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide?

The InChIKey is PRTCLMFTHLEWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-28-17-9-7-15(8-10-17)19-24-25-21(30)26(19)13-11-18(27)23-14-16-6-5-12-22-20(16)29-4-2/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,23,27)(H,25,30).

What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide?

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 38538413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).