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

C15H12N4O2S — CID 135436158

IUPAC4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(/C=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C15H12N4O2S/c16-19-14(21)12(17-18-15(19)22)7-6-11-10-4-2-1-3-9(10)5-8-13(11)20/h1-8,20H,16H2,(H,18,22)/b7-6+
InChIKeyDXFSCJHGJMKRMY-VOTSOKGWSA-N
MW312.35 g/mol
LogP2.04
Rot. Bonds2

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

4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135436158) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135436158
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(/C=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C15H12N4O2S/c16-19-14(21)12(17-18-15(19)22)7-6-11-10-4-2-1-3-9(10)5-8-13(11)20/h1-8,20H,16H2,(H,18,22)/b7-6+
InChIKeyDXFSCJHGJMKRMY-VOTSOKGWSA-N
XLogP2.04
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-[(2-oxo-1-naphthalenylidene)methyl]acetohydrazide
CID 687658
(E)-3-(2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinyl)-6-methyl-1,2,4-triazin-5-ol
CID 135412047
N-Ethyl-2-[1-(2-hydroxynaphthalen-1-yl)ethylidene]hydrazinecarbothioamide
CID 139086714
2-[4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]-1-cyanoguanidine
CID 178325470
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135938378
3-ethyl-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 731435
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]propanohydrazide
CID 135454335
6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135616026
[1-(2-Hydroxynaphthalen-1-yl)propylideneamino]urea
CID 139991528
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
CID 141494979

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135436158) is 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(/C=C/c2c(O)ccc3ccccc23)c1=O.
What is the InChIKey of 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DXFSCJHGJMKRMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12N4O2S/c16-19-14(21)12(17-18-15(19)22)7-6-11-10-4-2-1-3-9(10)5-8-13(11)20/h1-8,20H,16H2,(H,18,22)/b7-6+.
What are the key properties of 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 312.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135436158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).