N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C21H22N6O5S — CID 41317398

IUPACN'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O5S/c28-18(22-24-20(29)14-6-4-9-16(12-14)27(30)31)13-33-21-25-23-19(17-10-5-11-32-17)26(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13H2,(H,22,28)(H,24,29)
InChIKeyZXBMDCMEEJGWHB-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.50
Rot. Bonds7

About N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 41317398) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID41317398
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC NameN'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O5S/c28-18(22-24-20(29)14-6-4-9-16(12-14)27(30)31)13-33-21-25-23-19(17-10-5-11-32-17)26(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13H2,(H,22,28)(H,24,29)
InChIKeyZXBMDCMEEJGWHB-UHFFFAOYSA-N
XLogP3.50
TPSA145.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 30908386
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 41317411
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 40843540

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 41317398) is N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is ZXBMDCMEEJGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c28-18(22-24-20(29)14-6-4-9-16(12-14)27(30)31)13-33-21-25-23-19(17-10-5-11-32-17)26(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13H2,(H,22,28)(H,24,29).
What are the key properties of N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 470.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 41317398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).