cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H25N7O4S — CID 28761755

IUPACcyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cc(/C=N\Nc2nc(SCC(=O)OC3CCCC3)n[nH]2)ccc1OCn1cccn1
InChIInChI=1S/C21H25N7O4S/c1-30-18-11-15(7-8-17(18)31-14-28-10-4-9-23-28)12-22-25-20-24-21(27-26-20)33-13-19(29)32-16-5-2-3-6-16/h4,7-12,16H,2-3,5-6,13-14H2,1H3,(H2,24,25,26,27)/b22-12-
InChIKeyVPCYHWRNKNFTQL-UUYOSTAYSA-N
MW471.54 g/mol
LogP3.07
Rot. Bonds11

About cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 28761755) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID28761755
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Namecyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cc(/C=N\Nc2nc(SCC(=O)OC3CCCC3)n[nH]2)ccc1OCn1cccn1
InChIInChI=1S/C21H25N7O4S/c1-30-18-11-15(7-8-17(18)31-14-28-10-4-9-23-28)12-22-25-20-24-21(27-26-20)33-13-19(29)32-16-5-2-3-6-16/h4,7-12,16H,2-3,5-6,13-14H2,1H3,(H2,24,25,26,27)/b22-12-
InChIKeyVPCYHWRNKNFTQL-UUYOSTAYSA-N
XLogP3.07
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135995506
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17047913
2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 5171925
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide
CID 17047897
propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7827498
3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28701384
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28701394
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17047919
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624723

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 28761755) is cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1cc(/C=N\Nc2nc(SCC(=O)OC3CCCC3)n[nH]2)ccc1OCn1cccn1.
What is the InChIKey of cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VPCYHWRNKNFTQL-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-30-18-11-15(7-8-17(18)31-14-28-10-4-9-23-28)12-22-25-20-24-21(27-26-20)33-13-19(29)32-16-5-2-3-6-16/h4,7-12,16H,2-3,5-6,13-14H2,1H3,(H2,24,25,26,27)/b22-12-.
What are the key properties of cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 471.54 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 28761755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).