1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C22H25FN6O — CID 56518380

IUPAC1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O/c1-16-25-21(26-29(16)19-9-7-18(23)8-10-19)22(30)24-15-17-5-3-4-6-20(17)28-13-11-27(2)12-14-28/h3-10H,11-15H2,1-2H3,(H,24,30)
InChIKeyICIPRGITKXZCRU-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.40
Rot. Bonds5

About 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 56518380) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID56518380
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O/c1-16-25-21(26-29(16)19-9-7-18(23)8-10-19)22(30)24-15-17-5-3-4-6-20(17)28-13-11-27(2)12-14-28/h3-10H,11-15H2,1-2H3,(H,24,30)
InChIKeyICIPRGITKXZCRU-UHFFFAOYSA-N
XLogP2.40
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 56518380) is 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ICIPRGITKXZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-16-25-21(26-29(16)19-9-7-18(23)8-10-19)22(30)24-15-17-5-3-4-6-20(17)28-13-11-27(2)12-14-28/h3-10H,11-15H2,1-2H3,(H,24,30).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56518380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).