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

C20H21N5O2S — CID 997270

IUPACN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-2-25-19(16-11-7-4-8-12-16)23-24-20(25)28-14-18(27)22-21-17(26)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyYOLVBTDVEBRYEN-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.45
Rot. Bonds7

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

N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 997270) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID997270
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-2-25-19(16-11-7-4-8-12-16)23-24-20(25)28-14-18(27)22-21-17(26)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyYOLVBTDVEBRYEN-UHFFFAOYSA-N
XLogP2.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (CID 997270) is N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is CCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is YOLVBTDVEBRYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-25-19(16-11-7-4-8-12-16)23-24-20(25)28-14-18(27)22-21-17(26)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 395.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 997270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).