N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide

C16H15ClN6O3S — CID 55323745

IUPACN'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide
SMILESCc1occc1-c1nnc(SCC(=O)NNC(=O)c2ccccc2Cl)n1N
InChIInChI=1S/C16H15ClN6O3S/c1-9-10(6-7-26-9)14-20-22-16(23(14)18)27-8-13(24)19-21-15(25)11-4-2-3-5-12(11)17/h2-7H,8,18H2,1H3,(H,19,24)(H,21,25)
InChIKeyYRQRQQJVGPIHOP-UHFFFAOYSA-N
MW406.86 g/mol
LogP1.77
Rot. Bonds5

About N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide

N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide (PubChem CID 55323745) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide
PubChem CID55323745
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC NameN'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide
SMILESCc1occc1-c1nnc(SCC(=O)NNC(=O)c2ccccc2Cl)n1N
InChIInChI=1S/C16H15ClN6O3S/c1-9-10(6-7-26-9)14-20-22-16(23(14)18)27-8-13(24)19-21-15(25)11-4-2-3-5-12(11)17/h2-7H,8,18H2,1H3,(H,19,24)(H,21,25)
InChIKeyYRQRQQJVGPIHOP-UHFFFAOYSA-N
XLogP1.77
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide with MolForge

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Related Compounds

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 29312235
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 27965760
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29312209
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 29312210
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 29312227
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028507
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27965834
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78812625
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide?
The IUPAC name of N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide (CID 55323745) is N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide?
The canonical SMILES for N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide is Cc1occc1-c1nnc(SCC(=O)NNC(=O)c2ccccc2Cl)n1N.
What is the InChIKey of N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide?
The InChIKey is YRQRQQJVGPIHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-9-10(6-7-26-9)14-20-22-16(23(14)18)27-8-13(24)19-21-15(25)11-4-2-3-5-12(11)17/h2-7H,8,18H2,1H3,(H,19,24)(H,21,25).
What are the key properties of N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide?
N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide has a molecular weight of 406.86 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-chlorobenzohydrazide is sourced from PubChem (CID 55323745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).