3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane

C18H14ClF3N6O2S — CID 163864970

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

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane (PubChem CID 163864970) has the molecular formula C18H14ClF3N6O2S and a molecular weight of 470.86 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
• PubChem CID: 163864970
• Molecular Formula: C18H14ClF3N6O2S
• Molecular Weight: 470.86 g/mol
• Exact Mass: 470.05
• IUPAC Name: 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(OC(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1.S
• InChI: InChI=1S/C18H12ClF3N6O2.H2S/c1-10(16-25-9-26-28(16)15-3-2-11(7-23)8-24-15)27-17(29)12-4-13(19)6-14(5-12)30-18(20,21)22;/h2-6,8-10H,1H3,(H,27,29);1H2/t10-;/m0./s1
• InChIKey: PFVZSZSPJDGYPM-PPHPATTJSA-N
• XLogP: 3.69
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.86
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane (CID 163864970) is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane.

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

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

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

The InChIKey is PFVZSZSPJDGYPM-PPHPATTJSA-N. The full InChI is InChI=1S/C18H12ClF3N6O2.H2S/c1-10(16-25-9-26-28(16)15-3-2-11(7-23)8-24-15)27-17(29)12-4-13(19)6-14(5-12)30-18(20,21)22;/h2-6,8-10H,1H3,(H,27,29);1H2/t10-;/m0./s1.

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

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane has a molecular weight of 470.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane is sourced from PubChem (CID 163864970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).