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

C19H16FN5O3S — CID 6210034

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC/C(=N/Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O3S/c1-11(12-2-5-14(20)6-3-12)22-23-18-21-19(25-24-18)29-9-15(26)13-4-7-16-17(8-13)28-10-27-16/h2-8H,9-10H2,1H3,(H2,21,23,24,25)/b22-11-
InChIKeyJKBUHEFQZHBNRE-JJFYIABZSA-N
MW413.43 g/mol
LogP3.48
Rot. Bonds7

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

1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6210034) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6210034
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC/C(=N/Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O3S/c1-11(12-2-5-14(20)6-3-12)22-23-18-21-19(25-24-18)29-9-15(26)13-4-7-16-17(8-13)28-10-27-16/h2-8H,9-10H2,1H3,(H2,21,23,24,25)/b22-11-
InChIKeyJKBUHEFQZHBNRE-JJFYIABZSA-N
XLogP3.48
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6210034) is 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is C/C(=N/Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JKBUHEFQZHBNRE-JJFYIABZSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-11(12-2-5-14(20)6-3-12)22-23-18-21-19(25-24-18)29-9-15(26)13-4-7-16-17(8-13)28-10-27-16/h2-8H,9-10H2,1H3,(H2,21,23,24,25)/b22-11-.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 413.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6210034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).