N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

C22H21ClFN5O3S — CID 5200996

IUPACN'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN5O3S/c23-16-7-3-14(4-8-16)20-26-28-22(29(20)12-18-2-1-11-32-18)33-13-19(30)25-27-21(31)15-5-9-17(24)10-6-15/h3-10,18H,1-2,11-13H2,(H,25,30)(H,27,31)
InChIKeyZIZDARCKTZTARH-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.47
Rot. Bonds7

About N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (PubChem CID 5200996) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
PubChem CID5200996
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN5O3S/c23-16-7-3-14(4-8-16)20-26-28-22(29(20)12-18-2-1-11-32-18)33-13-19(30)25-27-21(31)15-5-9-17(24)10-6-15/h3-10,18H,1-2,11-13H2,(H,25,30)(H,27,31)
InChIKeyZIZDARCKTZTARH-UHFFFAOYSA-N
XLogP3.47
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 41259307
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112776452
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2576926
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
N-(3-chlorophenyl)-3-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134018224
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (CID 5200996) is N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The InChIKey is ZIZDARCKTZTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c23-16-7-3-14(4-8-16)20-26-28-22(29(20)12-18-2-1-11-32-18)33-13-19(30)25-27-21(31)15-5-9-17(24)10-6-15/h3-10,18H,1-2,11-13H2,(H,25,30)(H,27,31).
What are the key properties of N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide has a molecular weight of 489.96 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 5200996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).