N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

C24H26FN5O2S — CID 16541154

IUPACN'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26FN5O2S/c1-5-14-30-21(16-6-10-18(11-7-16)24(2,3)4)27-29-23(30)33-15-20(31)26-28-22(32)17-8-12-19(25)13-9-17/h5-13H,1,14-15H2,2-4H3,(H,26,31)(H,28,32)
InChIKeyKVWGZEWGGSAKAL-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.12
Rot. Bonds7

About N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (PubChem CID 16541154) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
PubChem CID16541154
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC NameN'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26FN5O2S/c1-5-14-30-21(16-6-10-18(11-7-16)24(2,3)4)27-29-23(30)33-15-20(31)26-28-22(32)17-8-12-19(25)13-9-17/h5-13H,1,14-15H2,2-4H3,(H,26,31)(H,28,32)
InChIKeyKVWGZEWGGSAKAL-UHFFFAOYSA-N
XLogP4.12
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16541142
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 7876273
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 4794524
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2399962
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575092
2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34772626
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 6500572
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (CID 16541154) is N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is C=CCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The InChIKey is KVWGZEWGGSAKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-5-14-30-21(16-6-10-18(11-7-16)24(2,3)4)27-29-23(30)33-15-20(31)26-28-22(32)17-8-12-19(25)13-9-17/h5-13H,1,14-15H2,2-4H3,(H,26,31)(H,28,32).
What are the key properties of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide has a molecular weight of 467.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 16541154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).