4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

C18H17F2N5O2S — CID 135357555

IUPAC4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCN(C)c1cccc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)c1
InChIInChI=1S/C18H17F2N5O2S/c1-24(2)12-6-4-5-10(7-12)16-21-22-18(25(16)3)28-15-13(19)8-11(9-14(15)20)17(26)23-27/h4-9,27H,1-3H3,(H,23,26)
InChIKeyOIYDIDZWKQULQJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.10
Rot. Bonds5

About 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 135357555) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
PubChem CID135357555
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCN(C)c1cccc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)c1
InChIInChI=1S/C18H17F2N5O2S/c1-24(2)12-6-4-5-10(7-12)16-21-22-18(25(16)3)28-15-13(19)8-11(9-14(15)20)17(26)23-27/h4-9,27H,1-3H3,(H,23,26)
InChIKeyOIYDIDZWKQULQJ-UHFFFAOYSA-N
XLogP3.10
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The IUPAC name of 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (CID 135357555) is 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is CN(C)c1cccc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)c1.
What is the InChIKey of 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The InChIKey is OIYDIDZWKQULQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-24(2)12-6-4-5-10(7-12)16-21-22-18(25(16)3)28-15-13(19)8-11(9-14(15)20)17(26)23-27/h4-9,27H,1-3H3,(H,23,26).
What are the key properties of 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 405.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 135357555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).