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

C21H20ClF6N5O2S — CID 163552685

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

3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163552685) has the molecular formula C21H20ClF6N5O2S and a molecular weight of 555.93 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
• PubChem CID: 163552685
• Molecular Formula: C21H20ClF6N5O2S
• Molecular Weight: 555.93 g/mol
• Exact Mass: 555.09
• IUPAC Name: 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-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(OCCCC(F)(F)F)cn1.S
• InChI: InChI=1S/C21H18ClF6N5O2.H2S/c1-12(32-19(34)13-7-14(21(26,27)28)9-15(22)8-13)18-30-11-31-33(18)17-4-3-16(10-29-17)35-6-2-5-20(23,24)25;/h3-4,7-12H,2,5-6H2,1H3,(H,32,34);1H2/t12-;/m0./s1
• InChIKey: FKJKBWNJJWIEMM-YDALLXLXSA-N
• XLogP: 5.66
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (CID 163552685) is 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?

The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-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(OCCCC(F)(F)F)cn1.S.

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

The InChIKey is FKJKBWNJJWIEMM-YDALLXLXSA-N. The full InChI is InChI=1S/C21H18ClF6N5O2.H2S/c1-12(32-19(34)13-7-14(21(26,27)28)9-15(22)8-13)18-30-11-31-33(18)17-4-3-16(10-29-17)35-6-2-5-20(23,24)25;/h3-4,7-12H,2,5-6H2,1H3,(H,32,34);1H2/t12-;/m0./s1.

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

3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 555.93 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).