N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C21H24N8O4S — CID 126133612

About N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126133612) has the molecular formula C21H24N8O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 126133612
• Molecular Formula: C21H24N8O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C21H24N8O4S/c1-4-28-18(26-27-21(28)34-12-16(30)24-20-22-9-6-10-23-20)17(13(2)3)25-19(31)14-7-5-8-15(11-14)29(32)33/h5-11,13,17H,4,12H2,1-3H3,(H,25,31)(H,22,23,24,30)/t17-/m0/s1
• InChIKey: IZNGFWWCADDWPC-KRWDZBQOSA-N
• XLogP: 2.85
• TPSA: 157.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126133612) is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The InChIKey is IZNGFWWCADDWPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N8O4S/c1-4-28-18(26-27-21(28)34-12-16(30)24-20-22-9-6-10-23-20)17(13(2)3)25-19(31)14-7-5-8-15(11-14)29(32)33/h5-11,13,17H,4,12H2,1-3H3,(H,25,31)(H,22,23,24,30)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 484.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126133612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).