N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide

C21H22F3N7O3S — CID 135283253

About N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide

N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide (PubChem CID 135283253) has the molecular formula C21H22F3N7O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide.

Molecular Properties

• Compound Name: N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide
• PubChem CID: 135283253
• Molecular Formula: C21H22F3N7O3S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.15
• IUPAC Name: N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide
• SMILES: CCS(=O)(=O)c1cc(N(C)NC(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
• InChI: InChI=1S/C21H22F3N7O3S/c1-4-35(33,34)16-10-14(31(3)29-20(32)12-5-6-12)11-26-17(16)19-28-27-18(30(19)2)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3,(H,29,32)
• InChIKey: DIHRNKVNMNKMGW-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide?

The IUPAC name of N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide (CID 135283253) is N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide.

What is the SMILES notation for N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide?

The canonical SMILES for N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide is CCS(=O)(=O)c1cc(N(C)NC(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.

What is the InChIKey of N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide?

The InChIKey is DIHRNKVNMNKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3S/c1-4-35(33,34)16-10-14(31(3)29-20(32)12-5-6-12)11-26-17(16)19-28-27-18(30(19)2)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3,(H,29,32).

What are the key properties of N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide?

N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide has a molecular weight of 509.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N'-methylcyclopropanecarbohydrazide is sourced from PubChem (CID 135283253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).