3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide

C16H10Cl2F2N6OS — CID 156744731

About 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide

3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 156744731) has the molecular formula C16H10Cl2F2N6OS and a molecular weight of 443.27 g/mol. Its IUPAC name is 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 156744731
• Molecular Formula: C16H10Cl2F2N6OS
• Molecular Weight: 443.27 g/mol
• Exact Mass: 442.00
• IUPAC Name: 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)Cl)c1)c1ncnn1-c1ncc(C#N)s1
• InChI: InChI=1S/C16H10Cl2F2N6OS/c1-8(13-23-7-24-26(13)15-22-6-12(5-21)28-15)25-14(27)9-2-10(16(18,19)20)4-11(17)3-9/h2-4,6-8H,1H3,(H,25,27)/t8-/m0/s1
• InChIKey: HZRCTHHQYOAENC-QMMMGPOBSA-N
• XLogP: 4.03
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.27
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 156744731) is 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)Cl)c1)c1ncnn1-c1ncc(C#N)s1.

What is the InChIKey of 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is HZRCTHHQYOAENC-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H10Cl2F2N6OS/c1-8(13-23-7-24-26(13)15-22-6-12(5-21)28-15)25-14(27)9-2-10(16(18,19)20)4-11(17)3-9/h2-4,6-8H,1H3,(H,25,27)/t8-/m0/s1.

What are the key properties of 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?

3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 443.27 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 156744731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).