N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide

C30H32N4O2S — CID 22891492

About N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide (PubChem CID 22891492) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide
• PubChem CID: 22891492
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2(CCCCSc3nncn3C)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C30H32N4O2S/c1-34-21-32-33-29(34)37-20-8-7-18-30(28(35)31-19-17-22-13-15-23(36-2)16-14-22)26-11-5-3-9-24(26)25-10-4-6-12-27(25)30/h3-6,9-16,21H,7-8,17-20H2,1-2H3,(H,31,35)
• InChIKey: GUTXXLFZRUISJH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide (CID 22891492) is N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide is COc1ccc(CCNC(=O)C2(CCCCSc3nncn3C)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide?

The InChIKey is GUTXXLFZRUISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-34-21-32-33-29(34)37-20-8-7-18-30(28(35)31-19-17-22-13-15-23(36-2)16-14-22)26-11-5-3-9-24(26)25-10-4-6-12-27(25)30/h3-6,9-16,21H,7-8,17-20H2,1-2H3,(H,31,35).

What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide?

N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 22891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).