N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C26H25N5OS — CID 46651797

About N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46651797) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46651797
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)ccc21
• InChI: InChI=1S/C26H25N5OS/c1-3-30-22-7-5-4-6-20(22)21-16-19(12-13-23(21)30)27-24(32)14-15-31-25(28-29-26(31)33)18-10-8-17(2)9-11-18/h4-13,16H,3,14-15H2,1-2H3,(H,27,32)(H,29,33)
• InChIKey: LCKGEGIFDNMYSA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	6.07
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-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46651797) is N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCn1c2ccccc2c2cc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)ccc21.

What is the InChIKey of N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is LCKGEGIFDNMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-3-30-22-7-5-4-6-20(22)21-16-19(12-13-23(21)30)27-24(32)14-15-31-25(28-29-26(31)33)18-10-8-17(2)9-11-18/h4-13,16H,3,14-15H2,1-2H3,(H,27,32)(H,29,33).

What are the key properties of N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 455.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).