methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H15N5O4S — CID 6210253

IUPACmethyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(N/N=C(/C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N5O4S/c1-8(9-3-4-10-11(5-9)23-7-22-10)16-17-13-15-14(19-18-13)24-6-12(20)21-2/h3-5H,6-7H2,1-2H3,(H2,15,17,18,19)/b16-8-
InChIKeyIHBCRUOSWCHCKX-PXNMLYILSA-N
MW349.37 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6210253) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6210253
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(N/N=C(/C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N5O4S/c1-8(9-3-4-10-11(5-9)23-7-22-10)16-17-13-15-14(19-18-13)24-6-12(20)21-2/h3-5H,6-7H2,1-2H3,(H2,15,17,18,19)/b16-8-
InChIKeyIHBCRUOSWCHCKX-PXNMLYILSA-N
XLogP1.63
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.63
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'}

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Related Compounds

N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824188
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
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28875219
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17369513
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6210253) is methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1n[nH]c(N/N=C(/C)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IHBCRUOSWCHCKX-PXNMLYILSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-8(9-3-4-10-11(5-9)23-7-22-10)16-17-13-15-14(19-18-13)24-6-12(20)21-2/h3-5H,6-7H2,1-2H3,(H2,15,17,18,19)/b16-8-.
What are the key properties of methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 349.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6210253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).