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

C25H22ClN5O2S — CID 1164130

IUPACN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)Cc1ccccc1
InChIInChI=1S/C25H22ClN5O2S/c26-20-12-7-13-21(16-20)31-22(14-18-8-3-1-4-9-18)27-30-25(31)34-17-24(33)29-28-23(32)15-19-10-5-2-6-11-19/h1-13,16H,14-15,17H2,(H,28,32)(H,29,33)
InChIKeyOCZSFRMPXFKALY-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.99
Rot. Bonds8

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

N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 1164130) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID1164130
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC NameN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)Cc1ccccc1
InChIInChI=1S/C25H22ClN5O2S/c26-20-12-7-13-21(16-20)31-22(14-18-8-3-1-4-9-18)27-30-25(31)34-17-24(33)29-28-23(32)15-19-10-5-2-6-11-19/h1-13,16H,14-15,17H2,(H,28,32)(H,29,33)
InChIKeyOCZSFRMPXFKALY-UHFFFAOYSA-N
XLogP3.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.99
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-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1206641
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 3140112
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (CID 1164130) is N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)Cc1ccccc1.
What is the InChIKey of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is OCZSFRMPXFKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c26-20-12-7-13-21(16-20)31-22(14-18-8-3-1-4-9-18)27-30-25(31)34-17-24(33)29-28-23(32)15-19-10-5-2-6-11-19/h1-13,16H,14-15,17H2,(H,28,32)(H,29,33).
What are the key properties of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 492.00 g/mol, XLogP of 3.99, 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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 1164130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).