N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide

C21H22ClF3N6O2S — CID 167507622

About N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide

N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide (PubChem CID 167507622) has the molecular formula C21H22ClF3N6O2S and a molecular weight of 514.96 g/mol. Its IUPAC name is N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide
• PubChem CID: 167507622
• Molecular Formula: C21H22ClF3N6O2S
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.12
• IUPAC Name: N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide
• SMILES: CC(C)S(C)(=O)=Nc1cc(C(=O)N[C@@H](C)c2ncnn2-c2cccc(Cl)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H22ClF3N6O2S/c1-12(2)34(4,33)30-16-9-14(8-15(10-16)21(23,24)25)20(32)28-13(3)19-26-11-27-31(19)18-7-5-6-17(22)29-18/h5-13H,1-4H3,(H,28,32)/t13-,34?/m0/s1
• InChIKey: UBWKLTNGYJICCW-JKFVLOHPSA-N
• XLogP: 4.96
• TPSA: 102.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide (CID 167507622) is N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide is CC(C)S(C)(=O)=Nc1cc(C(=O)N[C@@H](C)c2ncnn2-c2cccc(Cl)n2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide?

The InChIKey is UBWKLTNGYJICCW-JKFVLOHPSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2S/c1-12(2)34(4,33)30-16-9-14(8-15(10-16)21(23,24)25)20(32)28-13(3)19-26-11-27-31(19)18-7-5-6-17(22)29-18/h5-13H,1-4H3,(H,28,32)/t13-,34?/m0/s1.

What are the key properties of N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide?

N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide has a molecular weight of 514.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167507622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).