1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

C24H25ClN6O2 — CID 19273839

About 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19273839) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19273839
• Molecular Formula: C24H25ClN6O2
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.17
• IUPAC Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)n2)cc1
• InChI: InChI=1S/C24H25ClN6O2/c1-24(2,3)18-8-10-19(11-9-18)33-16-30-13-12-21(28-30)22(32)27-23-26-15-31(29-23)14-17-6-4-5-7-20(17)25/h4-13,15H,14,16H2,1-3H3,(H,27,29,32)
• InChIKey: DAYILKAETCPOGT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19273839) is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)n2)cc1.

What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is DAYILKAETCPOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-24(2,3)18-8-10-19(11-9-18)33-16-30-13-12-21(28-30)22(32)27-23-26-15-31(29-23)14-17-6-4-5-7-20(17)25/h4-13,15H,14,16H2,1-3H3,(H,27,29,32).

What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).