3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C17H12Cl2N6O — CID 162496214

About 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide

3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 162496214) has the molecular formula C17H12Cl2N6O and a molecular weight of 387.23 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 162496214
• Molecular Formula: C17H12Cl2N6O
• Molecular Weight: 387.23 g/mol
• Exact Mass: 386.04
• IUPAC Name: 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1ncnn1-c1ccc(C#N)cn1
• InChI: InChI=1S/C17H12Cl2N6O/c1-10(24-17(26)12-4-13(18)6-14(19)5-12)16-22-9-23-25(16)15-3-2-11(7-20)8-21-15/h2-6,8-10H,1H3,(H,24,26)/t10-/m0/s1
• InChIKey: RTWPMTMWXAUZEM-JTQLQIEISA-N
• XLogP: 3.33
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.23
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 162496214) is 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1ncnn1-c1ccc(C#N)cn1.

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

The InChIKey is RTWPMTMWXAUZEM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12Cl2N6O/c1-10(24-17(26)12-4-13(18)6-14(19)5-12)16-22-9-23-25(16)15-3-2-11(7-20)8-21-15/h2-6,8-10H,1H3,(H,24,26)/t10-/m0/s1.

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

3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 387.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 162496214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).