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

C20H18F2N4O2S — CID 135357562

IUPAC3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCC1
InChIInChI=1S/C20H18F2N4O2S/c1-26-18(20(8-5-9-20)13-6-3-2-4-7-13)23-24-19(26)29-16-14(21)10-12(11-15(16)22)17(27)25-28/h2-4,6-7,10-11,28H,5,8-9H2,1H3,(H,25,27)
InChIKeyYIJBXZDUOXPQPK-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.83
Rot. Bonds5

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

3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 135357562) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
PubChem CID135357562
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCC1
InChIInChI=1S/C20H18F2N4O2S/c1-26-18(20(8-5-9-20)13-6-3-2-4-7-13)23-24-19(26)29-16-14(21)10-12(11-15(16)22)17(27)25-28/h2-4,6-7,10-11,28H,5,8-9H2,1H3,(H,25,27)
InChIKeyYIJBXZDUOXPQPK-UHFFFAOYSA-N
XLogP3.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The IUPAC name of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 135357562) is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCC1.
What is the InChIKey of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The InChIKey is YIJBXZDUOXPQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-26-18(20(8-5-9-20)13-6-3-2-4-7-13)23-24-19(26)29-16-14(21)10-12(11-15(16)22)17(27)25-28/h2-4,6-7,10-11,28H,5,8-9H2,1H3,(H,25,27).
What are the key properties of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 416.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-(1-phenylcyclobutyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 135357562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).