[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C22H19N6O4S- — CID 171102809

IUPAC[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCc1ccc(-n2c(SCC(=O)NNC=C3C=CC(=[N+]([O-])[O-])C=C3)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H19N6O4S/c1-15-4-8-17(9-5-15)27-21(19-3-2-12-32-19)25-26-22(27)33-14-20(29)24-23-13-16-6-10-18(11-7-16)28(30)31/h2-13,23H,14H2,1H3,(H-,24,29,30,31)/q-1
InChIKeyCGVAWMIZJGSYGZ-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.01
Rot. Bonds7

About [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 171102809) has the molecular formula C22H19N6O4S- and a molecular weight of 463.50 g/mol. Its IUPAC name is [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID171102809
Molecular FormulaC22H19N6O4S-
Molecular Weight463.50 g/mol
Exact Mass463.12
IUPAC Name[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCc1ccc(-n2c(SCC(=O)NNC=C3C=CC(=[N+]([O-])[O-])C=C3)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H19N6O4S/c1-15-4-8-17(9-5-15)27-21(19-3-2-12-32-19)25-26-22(27)33-14-20(29)24-23-13-16-6-10-18(11-7-16)28(30)31/h2-13,23H,14H2,1H3,(H-,24,29,30,31)/q-1
InChIKeyCGVAWMIZJGSYGZ-UHFFFAOYSA-N
XLogP3.01
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
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'}

Analyze [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2047207
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042875
N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3962622
N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730981
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 46700861
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1128384
N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23971285
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-(2-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42965651

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 171102809) is [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is Cc1ccc(-n2c(SCC(=O)NNC=C3C=CC(=[N+]([O-])[O-])C=C3)nnc2-c2ccco2)cc1.
What is the InChIKey of [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is CGVAWMIZJGSYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N6O4S/c1-15-4-8-17(9-5-15)27-21(19-3-2-12-32-19)25-26-22(27)33-14-20(29)24-23-13-16-6-10-18(11-7-16)28(30)31/h2-13,23H,14H2,1H3,(H-,24,29,30,31)/q-1.
What are the key properties of [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 463.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 171102809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).