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

C25H23N5O2S — CID 1130192

IUPACN'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NNC(=O)Cc1ccccc1
InChIInChI=1S/C25H23N5O2S/c31-23(17-20-12-6-2-7-13-20)27-28-24(32)18-33-25-29-26-22(16-19-10-4-1-5-11-19)30(25)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,27,31)(H,28,32)
InChIKeyRLEIAQGSBZOWQY-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.34
Rot. Bonds8

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

N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 1130192) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID1130192
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NNC(=O)Cc1ccccc1
InChIInChI=1S/C25H23N5O2S/c31-23(17-20-12-6-2-7-13-20)27-28-24(32)18-33-25-29-26-22(16-19-10-4-1-5-11-19)30(25)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,27,31)(H,28,32)
InChIKeyRLEIAQGSBZOWQY-UHFFFAOYSA-N
XLogP3.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227
Phenyl-acetic acid N'-{2-[5-benzyl-4-(3-chloro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 1164130
N-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1319383
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
3-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-phenylpropanamide
CID 2237442
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2532242

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (CID 1130192) is N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NNC(=O)Cc1ccccc1.
What is the InChIKey of N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is RLEIAQGSBZOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-23(17-20-12-6-2-7-13-20)27-28-24(32)18-33-25-29-26-22(16-19-10-4-1-5-11-19)30(25)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,27,31)(H,28,32).
What are the key properties of N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 457.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 1130192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).