2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C20H20N8O3S — CID 17076533

IUPAC2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCC(/C=C/c1ccccc1)=N\Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N
InChIInChI=1S/C20H20N8O3S/c1-14(10-11-15-6-3-2-4-7-15)23-24-19-25-26-20(27(19)21)32-13-18(29)22-16-8-5-9-17(12-16)28(30)31/h2-12H,13,21H2,1H3,(H,22,29)(H,24,25)/b11-10+,23-14+
InChIKeyOJRIOPBLBYRRDF-FJSJCOPRSA-N
MW452.50 g/mol
LogP3.13
Rot. Bonds9

About 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 17076533) has the molecular formula C20H20N8O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID17076533
Molecular FormulaC20H20N8O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCC(/C=C/c1ccccc1)=N\Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N
InChIInChI=1S/C20H20N8O3S/c1-14(10-11-15-6-3-2-4-7-15)23-24-19-25-26-20(27(19)21)32-13-18(29)22-16-8-5-9-17(12-16)28(30)31/h2-12H,13,21H2,1H3,(H,22,29)(H,24,25)/b11-10+,23-14+
InChIKeyOJRIOPBLBYRRDF-FJSJCOPRSA-N
XLogP3.13
TPSA153.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17076468
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076474
2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17048209
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17049788
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17074875
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
2-[[4-amino-5-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17048240
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17076523
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 17048190
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 3768177
(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 17076533) is 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is CC(/C=C/c1ccccc1)=N\Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is OJRIOPBLBYRRDF-FJSJCOPRSA-N. The full InChI is InChI=1S/C20H20N8O3S/c1-14(10-11-15-6-3-2-4-7-15)23-24-19-25-26-20(27(19)21)32-13-18(29)22-16-8-5-9-17(12-16)28(30)31/h2-12H,13,21H2,1H3,(H,22,29)(H,24,25)/b11-10+,23-14+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 452.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 17076533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).