2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide

C15H17ClF3N5O — CID 166415965

About 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide

2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 166415965) has the molecular formula C15H17ClF3N5O and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide
• PubChem CID: 166415965
• Molecular Formula: C15H17ClF3N5O
• Molecular Weight: 375.78 g/mol
• Exact Mass: 375.11
• IUPAC Name: 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide
• SMILES: Cn1nc(C(F)(F)F)nc1CNC(=O)c1cc(Cl)nc(C(C)(C)C)c1
• InChI: InChI=1S/C15H17ClF3N5O/c1-14(2,3)9-5-8(6-10(16)21-9)12(25)20-7-11-22-13(15(17,18)19)23-24(11)4/h5-6H,7H2,1-4H3,(H,20,25)
• InChIKey: YJGCXBQNFJTNAB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.78
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide (CID 166415965) is 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide is Cn1nc(C(F)(F)F)nc1CNC(=O)c1cc(Cl)nc(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide?

The InChIKey is YJGCXBQNFJTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5O/c1-14(2,3)9-5-8(6-10(16)21-9)12(25)20-7-11-22-13(15(17,18)19)23-24(11)4/h5-6H,7H2,1-4H3,(H,20,25).

What are the key properties of 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide?

2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 375.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-chloro-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 166415965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).