N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

C26H25N5O3S — CID 1156445

IUPACN'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-8-10-20(11-9-18)25(33)29-28-24(32)17-35-26-30-27-23(16-19-6-4-3-5-7-19)31(26)21-12-14-22(34-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeySKCWXLDWUIVGEF-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.73
Rot. Bonds8

About N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 1156445) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID1156445
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-8-10-20(11-9-18)25(33)29-28-24(32)17-35-26-30-27-23(16-19-6-4-3-5-7-19)31(26)21-12-14-22(34-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeySKCWXLDWUIVGEF-UHFFFAOYSA-N
XLogP3.73
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.73
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

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1076623
ethyl 4-[[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167108
4-methoxy-N'-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1147220
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (CID 1156445) is N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is SKCWXLDWUIVGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-18-8-10-20(11-9-18)25(33)29-28-24(32)17-35-26-30-27-23(16-19-6-4-3-5-7-19)31(26)21-12-14-22(34-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 487.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 1156445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).