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

C23H25F2N5O2S — CID 135357492

IUPAC4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C23H25F2N5O2S/c1-29-21(16-8-6-7-15(11-16)14-30-9-4-2-3-5-10-30)26-27-23(29)33-20-18(24)12-17(13-19(20)25)22(31)28-32/h6-8,11-13,32H,2-5,9-10,14H2,1H3,(H,28,31)
InChIKeyFVPXQKCEJHRCRK-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.41
Rot. Bonds6

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

4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 135357492) has the molecular formula C23H25F2N5O2S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
PubChem CID135357492
Molecular FormulaC23H25F2N5O2S
Molecular Weight473.55 g/mol
Exact Mass473.17
IUPAC Name4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C23H25F2N5O2S/c1-29-21(16-8-6-7-15(11-16)14-30-9-4-2-3-5-10-30)26-27-23(29)33-20-18(24)12-17(13-19(20)25)22(31)28-32/h6-8,11-13,32H,2-5,9-10,14H2,1H3,(H,28,31)
InChIKeyFVPXQKCEJHRCRK-UHFFFAOYSA-N
XLogP4.41
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.41
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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Related Compounds

CID 135357520
CID 135357520
CID 135357701
CID 135357701
CID 135358203
CID 135358203
CID 135357275
CID 135357275
CID 135357281
CID 135357281
CID 135357480
CID 135357480
CID 135357486
CID 135357486
CID 135357555
CID 135357555
CID 135357560
CID 135357560
CID 135357562
CID 135357562
CID 135357626
CID 135357626
CID 135357628
CID 135357628

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The IUPAC name of 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (CID 135357492) is 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The InChIKey is FVPXQKCEJHRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2S/c1-29-21(16-8-6-7-15(11-16)14-30-9-4-2-3-5-10-30)26-27-23(29)33-20-18(24)12-17(13-19(20)25)22(31)28-32/h6-8,11-13,32H,2-5,9-10,14H2,1H3,(H,28,31).
What are the key properties of 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 473.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(azepan-1-ylmethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 135357492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).