N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H17N7O3S — CID 17383170

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/C2=NCc3ccccc32)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N7O3S/c28-18(23-13-5-6-16-17(7-13)30-11-29-16)10-31-20-24-19(26-27-20)25-22-9-15-14-4-2-1-3-12(14)8-21-15/h1-7,9H,8,10-11H2,(H,23,28)(H2,24,25,26,27)/b22-9+
InChIKeyPDKFWPMHTYZDHH-LSFURLLWSA-N
MW435.47 g/mol
LogP2.66
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17383170) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17383170
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/C2=NCc3ccccc32)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N7O3S/c28-18(23-13-5-6-16-17(7-13)30-11-29-16)10-31-20-24-19(26-27-20)25-22-9-15-14-4-2-1-3-12(14)8-21-15/h1-7,9H,8,10-11H2,(H,23,28)(H2,24,25,26,27)/b22-9+
InChIKeyPDKFWPMHTYZDHH-LSFURLLWSA-N
XLogP2.66
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41177622
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17369538
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
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CID 4823242
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
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
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CID 55517842
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CID 7942247
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
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
N-(3,4-dimethylphenyl)-2-[[5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135745445

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(N/N=C/C2=NCc3ccccc32)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PDKFWPMHTYZDHH-LSFURLLWSA-N. The full InChI is InChI=1S/C20H17N7O3S/c28-18(23-13-5-6-16-17(7-13)30-11-29-16)10-31-20-24-19(26-27-20)25-22-9-15-14-4-2-1-3-12(14)8-21-15/h1-7,9H,8,10-11H2,(H,23,28)(H2,24,25,26,27)/b22-9+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17383170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).