2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H22N6O3S — CID 17369538

IUPAC2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N6O3S/c25-16(19-13-6-7-14-15(10-13)27-9-8-26-14)11-28-18-20-17(23-24-18)22-21-12-4-2-1-3-5-12/h6-7,10H,1-5,8-9,11H2,(H,19,25)(H2,20,22,23,24)
InChIKeyYLTMYEUCCHWULI-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.04
Rot. Bonds6

About 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 17369538) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID17369538
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N6O3S/c25-16(19-13-6-7-14-15(10-13)27-9-8-26-14)11-28-18-20-17(23-24-18)22-21-12-4-2-1-3-5-12/h6-7,10H,1-5,8-9,11H2,(H,19,25)(H2,20,22,23,24)
InChIKeyYLTMYEUCCHWULI-UHFFFAOYSA-N
XLogP3.04
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(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
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4772504
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-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134187
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620218
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2084804
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 17369538) is 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is YLTMYEUCCHWULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c25-16(19-13-6-7-14-15(10-13)27-9-8-26-14)11-28-18-20-17(23-24-18)22-21-12-4-2-1-3-5-12/h6-7,10H,1-5,8-9,11H2,(H,19,25)(H2,20,22,23,24).
What are the key properties of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 402.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 17369538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).