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

C21H20F6N6O2S — CID 167507575

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

N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 167507575) has the molecular formula C21H20F6N6O2S and a molecular weight of 534.49 g/mol. Its IUPAC name is N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 167507575
• Molecular Formula: C21H20F6N6O2S
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.13
• IUPAC Name: N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCS(C)(=O)=Nc1ccc(-n2ncnc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C21H20F6N6O2S/c1-4-36(3,35)32-16-5-6-17(28-10-16)33-18(29-11-30-33)12(2)31-19(34)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h5-12H,4H2,1-3H3,(H,31,34)/t12-,36?/m0/s1
• InChIKey: HVULVAJKZRCDKV-KVVRVJTBSA-N
• XLogP: 4.94
• TPSA: 102.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 167507575) is N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CCS(C)(=O)=Nc1ccc(-n2ncnc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.

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

The InChIKey is HVULVAJKZRCDKV-KVVRVJTBSA-N. The full InChI is InChI=1S/C21H20F6N6O2S/c1-4-36(3,35)32-16-5-6-17(28-10-16)33-18(29-11-30-33)12(2)31-19(34)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h5-12H,4H2,1-3H3,(H,31,34)/t12-,36?/m0/s1.

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

N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 534.49 g/mol, XLogP of 4.94, 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-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 167507575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).