1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H17N7O3S — CID 17288391

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1cc(/C=N/Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cn1
InChIInChI=1S/C17H17N7O3S/c1-2-24-8-11(7-19-24)6-18-21-16-20-17(23-22-16)28-9-13(25)12-3-4-14-15(5-12)27-10-26-14/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23)/b18-6+
InChIKeyONXPMHXEGDKJRW-NGYBGAFCSA-N
MW399.44 g/mol
LogP2.17
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17288391) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17288391
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1cc(/C=N/Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cn1
InChIInChI=1S/C17H17N7O3S/c1-2-24-8-11(7-19-24)6-18-21-16-20-17(23-22-16)28-9-13(25)12-3-4-14-15(5-12)27-10-26-14/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23)/b18-6+
InChIKeyONXPMHXEGDKJRW-NGYBGAFCSA-N
XLogP2.17
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383170
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28996090
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974554
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974541
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28762149
N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134187

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17288391) is 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1cc(/C=N/Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ONXPMHXEGDKJRW-NGYBGAFCSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-2-24-8-11(7-19-24)6-18-21-16-20-17(23-22-16)28-9-13(25)12-3-4-14-15(5-12)27-10-26-14/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23)/b18-6+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-[(1-ethylpyrazol-4-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17288391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).