N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C24H30N4O3S — CID 97036019

About N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 97036019) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 97036019
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: COCCNC(=O)c1ccc(CSc2nnc(-c3ccc(C)cc3)n2[C@@H](C)COC)cc1
• InChI: InChI=1S/C24H30N4O3S/c1-17-5-9-20(10-6-17)22-26-27-24(28(22)18(2)15-31-4)32-16-19-7-11-21(12-8-19)23(29)25-13-14-30-3/h5-12,18H,13-16H2,1-4H3,(H,25,29)/t18-/m0/s1
• InChIKey: ABPWBMQTUFFPNC-SFHVURJKSA-N
• XLogP: 4.13
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 97036019) is N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCNC(=O)c1ccc(CSc2nnc(-c3ccc(C)cc3)n2[C@@H](C)COC)cc1.

What is the InChIKey of N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is ABPWBMQTUFFPNC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-5-9-20(10-6-17)22-26-27-24(28(22)18(2)15-31-4)32-16-19-7-11-21(12-8-19)23(29)25-13-14-30-3/h5-12,18H,13-16H2,1-4H3,(H,25,29)/t18-/m0/s1.

What are the key properties of N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 454.60 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 97036019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).