2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C24H21N5O3S — CID 997244

IUPAC2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-16-11-13-18(14-12-16)29-22(17-7-3-2-4-8-17)26-28-24(29)33-15-21(31)25-27-23(32)19-9-5-6-10-20(19)30/h2-14,30H,15H2,1H3,(H,25,31)(H,27,32)
InChIKeyADKLPEKDSPIHNK-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.50
Rot. Bonds6

About 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 997244) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID997244
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-16-11-13-18(14-12-16)29-22(17-7-3-2-4-8-17)26-28-24(29)33-15-21(31)25-27-23(32)19-9-5-6-10-20(19)30/h2-14,30H,15H2,1H3,(H,25,31)(H,27,32)
InChIKeyADKLPEKDSPIHNK-UHFFFAOYSA-N
XLogP3.50
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
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-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1136282
N'-[2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 3144995
[(5-{4-[(2-methoxybenzoyl)amino]phenyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 660264
N-(4-butylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136094756
N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1144317
2-hydroxy-N'-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1156437
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1207216
N-(2-cyanophenyl)-2-((5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1248087
3-(2-((5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid
CID 2237150
2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3168518
2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3169005
2-{(E)-[2-({[4,5-bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazinylidene]methyl}benzoic acid
CID 6887978

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 997244) is 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is ADKLPEKDSPIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-11-13-18(14-12-16)29-22(17-7-3-2-4-8-17)26-28-24(29)33-15-21(31)25-27-23(32)19-9-5-6-10-20(19)30/h2-14,30H,15H2,1H3,(H,25,31)(H,27,32).
What are the key properties of 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 459.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N'-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 997244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).