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

C22H19N5O3S — CID 2087637

IUPACN'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NNC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c28-19(23-25-21(29)17-10-5-2-6-11-17)15-31-22-26-24-20(16-8-3-1-4-9-16)27(22)14-18-12-7-13-30-18/h1-13H,14-15H2,(H,23,28)(H,25,29)
InChIKeyAURZMKBLEDWEPU-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.14
Rot. Bonds7

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

N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 2087637) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID2087637
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NNC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c28-19(23-25-21(29)17-10-5-2-6-11-17)15-31-22-26-24-20(16-8-3-1-4-9-16)27(22)14-18-12-7-13-30-18/h1-13H,14-15H2,(H,23,28)(H,25,29)
InChIKeyAURZMKBLEDWEPU-UHFFFAOYSA-N
XLogP3.14
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide with MolForge

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3980659
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
N-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2531837
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650687
N'-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 46688700
2-[[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 8580617
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950194
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4019089

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 2087637) is N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is AURZMKBLEDWEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-19(23-25-21(29)17-10-5-2-6-11-17)15-31-22-26-24-20(16-8-3-1-4-9-16)27(22)14-18-12-7-13-30-18/h1-13H,14-15H2,(H,23,28)(H,25,29).
What are the key properties of N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 433.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 2087637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).