3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide

C21H22F2N6O2S — CID 135357281

IUPAC3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCN1CCN(c2cccc(-c3nnc(Sc4c(F)cc(C(=O)NO)cc4F)n3C)c2)CC1
InChIInChI=1S/C21H22F2N6O2S/c1-27-6-8-29(9-7-27)15-5-3-4-13(10-15)19-24-25-21(28(19)2)32-18-16(22)11-14(12-17(18)23)20(30)26-31/h3-5,10-12,31H,6-9H2,1-2H3,(H,26,30)
InChIKeySBFADQWXHBTXKP-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.78
Rot. Bonds5

About 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide

3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 135357281) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
PubChem CID135357281
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCN1CCN(c2cccc(-c3nnc(Sc4c(F)cc(C(=O)NO)cc4F)n3C)c2)CC1
InChIInChI=1S/C21H22F2N6O2S/c1-27-6-8-29(9-7-27)15-5-3-4-13(10-15)19-24-25-21(28(19)2)32-18-16(22)11-14(12-17(18)23)20(30)26-31/h3-5,10-12,31H,6-9H2,1-2H3,(H,26,30)
InChIKeySBFADQWXHBTXKP-UHFFFAOYSA-N
XLogP2.78
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The IUPAC name of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 135357281) is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide is CN1CCN(c2cccc(-c3nnc(Sc4c(F)cc(C(=O)NO)cc4F)n3C)c2)CC1.
What is the InChIKey of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The InChIKey is SBFADQWXHBTXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-27-6-8-29(9-7-27)15-5-3-4-13(10-15)19-24-25-21(28(19)2)32-18-16(22)11-14(12-17(18)23)20(30)26-31/h3-5,10-12,31H,6-9H2,1-2H3,(H,26,30).
What are the key properties of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 460.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 135357281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).