2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

C18H18N6O2S2 — CID 71834729

IUPAC2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2ccco2)n1
InChIInChI=1S/C18H18N6O2S2/c1-2-10-27-15-8-4-3-7-14(15)20-16(25)12-28-18-21-17(23-24-18)22-19-11-13-6-5-9-26-13/h2-9,11H,1,10,12H2,(H,20,25)(H2,21,22,23,24)
InChIKeyJOKHXGAQSXUENW-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.85
Rot. Bonds10

About 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 71834729) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID71834729
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2ccco2)n1
InChIInChI=1S/C18H18N6O2S2/c1-2-10-27-15-8-4-3-7-14(15)20-16(25)12-28-18-21-17(23-24-18)22-19-11-13-6-5-9-26-13/h2-9,11H,1,10,12H2,(H,20,25)(H2,21,22,23,24)
InChIKeyJOKHXGAQSXUENW-UHFFFAOYSA-N
XLogP3.85
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7926577
2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 7925823
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
CID 17346027
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977669
2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135619687
N-(furan-2-ylmethyl)-2-[[5-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977826
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 28977822
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135743808
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 71834729) is 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2ccco2)n1.
What is the InChIKey of 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is JOKHXGAQSXUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-2-10-27-15-8-4-3-7-14(15)20-16(25)12-28-18-21-17(23-24-18)22-19-11-13-6-5-9-26-13/h2-9,11H,1,10,12H2,(H,20,25)(H2,21,22,23,24).
What are the key properties of 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 414.52 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 71834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).