N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide

C₁₈H₁₇Cl₂FN₄O₂ — CID 156528269

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide (PubChem CID 156528269) has the molecular formula C₁₈H₁₇Cl₂FN₄O₂ and a molecular weight of 411.26 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
• PubChem CID: 156528269
• Molecular Formula: C₁₈H₁₇Cl₂FN₄O₂
• Molecular Weight: 411.26 g/mol
• Exact Mass: 410.07
• IUPAC Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
• SMILES: C[C@H](NC(=O)CN1N=CN(c2ccc(Cl)cc2)C1O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C18H17Cl2FN4O2/c1-11(12-2-7-15(20)16(21)8-12)23-17(26)9-25-18(27)24(10-22-25)14-5-3-13(19)4-6-14/h2-8,10-11,18,27H,9H2,1H3,(H,23,26)/t11-,18?/m0/s1
• InChIKey: ABVMSDWWJHYXMH-FAQQKDIKSA-N
• XLogP: 3.35
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.26
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide?

The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide (CID 156528269) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide is C[C@H](NC(=O)CN1N=CN(c2ccc(Cl)cc2)C1O)c1ccc(Cl)c(F)c1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide?

The InChIKey is ABVMSDWWJHYXMH-FAQQKDIKSA-N. The full InChI is InChI=1S/C18H17Cl2FN4O2/c1-11(12-2-7-15(20)16(21)8-12)23-17(26)9-25-18(27)24(10-22-25)14-5-3-13(19)4-6-14/h2-8,10-11,18,27H,9H2,1H3,(H,23,26)/t11-,18?/m0/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide?

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide has a molecular weight of 411.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide is sourced from PubChem (CID 156528269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156528269 — identifiers, structure, computed properties (public domain)

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