N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C25H33N5O3S — CID 18553362

About N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 18553362) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• PubChem CID: 18553362
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• SMILES: CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H33N5O3S/c1-2-3-8-29-22(27-28-24(29)34-16-17-4-6-21(7-5-17)30(32)33)15-26-23(31)25-12-18-9-19(13-25)11-20(10-18)14-25/h4-7,18-20H,2-3,8-16H2,1H3,(H,26,31)
• InChIKey: MFGHIHGTOFCRHM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The IUPAC name of N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 18553362) is N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The canonical SMILES for N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The InChIKey is MFGHIHGTOFCRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-2-3-8-29-22(27-28-24(29)34-16-17-4-6-21(7-5-17)30(32)33)15-26-23(31)25-12-18-9-19(13-25)11-20(10-18)14-25/h4-7,18-20H,2-3,8-16H2,1H3,(H,26,31).

What are the key properties of N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 18553362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).