1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide

C26H27FN6O — CID 25057379

IUPAC1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H27FN6O/c1-3-31(4-2)25-15-10-21(16-28-25)18-33(23-13-11-22(27)12-14-23)26(34)24-19-32(30-29-24)17-20-8-6-5-7-9-20/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeyDMCJDBDXLDZYKR-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.55
Rot. Bonds9

About 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide

1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 25057379) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID25057379
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H27FN6O/c1-3-31(4-2)25-15-10-21(16-28-25)18-33(23-13-11-22(27)12-14-23)26(34)24-19-32(30-29-24)17-20-8-6-5-7-9-20/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeyDMCJDBDXLDZYKR-UHFFFAOYSA-N
XLogP4.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide (CID 25057379) is 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is DMCJDBDXLDZYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-3-31(4-2)25-15-10-21(16-28-25)18-33(23-13-11-22(27)12-14-23)26(34)24-19-32(30-29-24)17-20-8-6-5-7-9-20/h5-16,19H,3-4,17-18H2,1-2H3.
What are the key properties of 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 25057379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).