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

C20H14F2N4O2S — CID 135357628

IUPAC3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc2ccccc12
InChIInChI=1S/C20H14F2N4O2S/c1-26-18(14-8-4-6-11-5-2-3-7-13(11)14)23-24-20(26)29-17-15(21)9-12(10-16(17)22)19(27)25-28/h2-10,28H,1H3,(H,25,27)
InChIKeyMTPJEKVKHIFPER-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.18
Rot. Bonds4

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

3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 135357628) has the molecular formula C20H14F2N4O2S and a molecular weight of 412.42 g/mol. Its IUPAC name is 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID135357628
Molecular FormulaC20H14F2N4O2S
Molecular Weight412.42 g/mol
Exact Mass412.08
IUPAC Name3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc2ccccc12
InChIInChI=1S/C20H14F2N4O2S/c1-26-18(14-8-4-6-11-5-2-3-7-13(11)14)23-24-20(26)29-17-15(21)9-12(10-16(17)22)19(27)25-28/h2-10,28H,1H3,(H,25,27)
InChIKeyMTPJEKVKHIFPER-UHFFFAOYSA-N
XLogP4.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.18
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-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 135357628) is 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc2ccccc12.
What is the InChIKey of 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is MTPJEKVKHIFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2S/c1-26-18(14-8-4-6-11-5-2-3-7-13(11)14)23-24-20(26)29-17-15(21)9-12(10-16(17)22)19(27)25-28/h2-10,28H,1H3,(H,25,27).
What are the key properties of 3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
3,5-difluoro-N-hydroxy-4-[(4-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 412.42 g/mol, XLogP of 4.18, 4 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-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 135357628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).