4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H10N4O3S — CID 3597387

IUPAC4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(C=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C12H10N4O3S/c13-16-11(17)8(14-15-12(16)20)3-1-7-2-4-9-10(5-7)19-6-18-9/h1-5H,6,13H2,(H,15,20)
InChIKeyQXXROSYEGYCRLH-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.91
Rot. Bonds2

About 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 3597387) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID3597387
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(C=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C12H10N4O3S/c13-16-11(17)8(14-15-12(16)20)3-1-7-2-4-9-10(5-7)19-6-18-9/h1-5H,6,13H2,(H,15,20)
InChIKeyQXXROSYEGYCRLH-UHFFFAOYSA-N
XLogP0.91
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
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CID 53367116
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 91282547
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 22978134

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 3597387) is 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(C=Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is QXXROSYEGYCRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c13-16-11(17)8(14-15-12(16)20)3-1-7-2-4-9-10(5-7)19-6-18-9/h1-5H,6,13H2,(H,15,20).
What are the key properties of 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 290.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 3597387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).