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

C21H19Cl2F3N6O2S — CID 163958774

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

3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163958774) has the molecular formula C21H19Cl2F3N6O2S and a molecular weight of 547.39 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
• PubChem CID: 163958774
• Molecular Formula: C21H19Cl2F3N6O2S
• Molecular Weight: 547.39 g/mol
• Exact Mass: 546.06
• IUPAC Name: 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)C2(Cl)CC2)cn1.S
• InChI: InChI=1S/C21H17Cl2F3N6O2.H2S/c1-11(30-18(33)12-6-13(21(24,25)26)8-14(22)7-12)17-28-10-29-32(17)16-3-2-15(9-27-16)31-19(34)20(23)4-5-20;/h2-3,6-11H,4-5H2,1H3,(H,30,33)(H,31,34);1H2/t11-;/m0./s1
• InChIKey: SFQUVBNFAUBEEP-MERQFXBCSA-N
• XLogP: 4.65
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.39
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (CID 163958774) is 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

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

The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)C2(Cl)CC2)cn1.S.

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

The InChIKey is SFQUVBNFAUBEEP-MERQFXBCSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O2.H2S/c1-11(30-18(33)12-6-13(21(24,25)26)8-14(22)7-12)17-28-10-29-32(17)16-3-2-15(9-27-16)31-19(34)20(23)4-5-20;/h2-3,6-11H,4-5H2,1H3,(H,30,33)(H,31,34);1H2/t11-;/m0./s1.

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

3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 547.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163958774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).