4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide

C20H14F2N4O2S2 — CID 142452109

IUPAC4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESO=C(NO)c1cc(F)c(Sc2nnc(-c3cccs3)n2Cc2ccccc2)c(F)c1
InChIInChI=1S/C20H14F2N4O2S2/c21-14-9-13(19(27)25-28)10-15(22)17(14)30-20-24-23-18(16-7-4-8-29-16)26(20)11-12-5-2-1-3-6-12/h1-10,28H,11H2,(H,25,27)
InChIKeyUCBXZMCXVQQVOJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.60
Rot. Bonds6

About 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide

4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 142452109) has the molecular formula C20H14F2N4O2S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide
PubChem CID142452109
Molecular FormulaC20H14F2N4O2S2
Molecular Weight444.49 g/mol
Exact Mass444.05
IUPAC Name4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESO=C(NO)c1cc(F)c(Sc2nnc(-c3cccs3)n2Cc2ccccc2)c(F)c1
InChIInChI=1S/C20H14F2N4O2S2/c21-14-9-13(19(27)25-28)10-15(22)17(14)30-20-24-23-18(16-7-4-8-29-16)26(20)11-12-5-2-1-3-6-12/h1-10,28H,11H2,(H,25,27)
InChIKeyUCBXZMCXVQQVOJ-UHFFFAOYSA-N
XLogP4.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The IUPAC name of 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide (CID 142452109) is 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide is O=C(NO)c1cc(F)c(Sc2nnc(-c3cccs3)n2Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The InChIKey is UCBXZMCXVQQVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2S2/c21-14-9-13(19(27)25-28)10-15(22)17(14)30-20-24-23-18(16-7-4-8-29-16)26(20)11-12-5-2-1-3-6-12/h1-10,28H,11H2,(H,25,27).
What are the key properties of 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 444.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 142452109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).