N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide

C19H27N5O2S — CID 51205487

About N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide

N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide (PubChem CID 51205487) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
• PubChem CID: 51205487
• Molecular Formula: C19H27N5O2S
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.19
• IUPAC Name: N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
• SMILES: CCN(CC(=O)NC(C)C)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
• InChI: InChI=1S/C19H27N5O2S/c1-5-23(12-16(25)20-13(2)3)17(26)9-10-24-18(21-22-19(24)27)15-8-6-7-14(4)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,20,25)(H,22,27)
• InChIKey: JRVJZGNVJWEMHH-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?

The IUPAC name of N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide (CID 51205487) is N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide.

What is the SMILES notation for N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?

The canonical SMILES for N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide is CCN(CC(=O)NC(C)C)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S.

What is the InChIKey of N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?

The InChIKey is JRVJZGNVJWEMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-5-23(12-16(25)20-13(2)3)17(26)9-10-24-18(21-22-19(24)27)15-8-6-7-14(4)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,20,25)(H,22,27).

What are the key properties of N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?

N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide has a molecular weight of 389.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 51205487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).