N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide

C21H21N5O2S — CID 1140105

IUPACN'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)NNC(=O)c3ccccc3)n21
InChIInChI=1S/C21H21N5O2S/c1-21(2)12-15-10-6-7-11-16(15)18-23-25-20(26(18)21)29-13-17(27)22-24-19(28)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyIZLCFCQTVGRAMR-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.79
Rot. Bonds4

About N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide

N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1140105) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1140105
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)NNC(=O)c3ccccc3)n21
InChIInChI=1S/C21H21N5O2S/c1-21(2)12-15-10-6-7-11-16(15)18-23-25-20(26(18)21)29-13-17(27)22-24-19(28)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyIZLCFCQTVGRAMR-UHFFFAOYSA-N
XLogP2.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide with MolForge

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Related Compounds

3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
CID 4713857
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1140102
N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 650241
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethanone
CID 1147095
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
N'-[2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 1457362
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140827
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173790
N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 672788
4-methoxy-N'-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1147220
N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 2087637

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1140105) is N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide is CC1(C)Cc2ccccc2-c2nnc(SCC(=O)NNC(=O)c3ccccc3)n21.
What is the InChIKey of N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is IZLCFCQTVGRAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-21(2)12-15-10-6-7-11-16(15)18-23-25-20(26(18)21)29-13-17(27)22-24-19(28)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide?
N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 407.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).