4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C15H12N4O2S — CID 112537903

IUPAC4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc2ccccc2c1/C=N\n1c(=O)cn[nH]c1=S
InChIInChI=1S/C15H12N4O2S/c1-21-13-7-6-10-4-2-3-5-11(10)12(13)8-17-19-14(20)9-16-18-15(19)22/h2-9H,1H3,(H,18,22)/b17-8-
InChIKeyFYYGKGLXZOUOHF-IUXPMGMMSA-N
MW312.35 g/mol
LogP2.34
Rot. Bonds3

About 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 112537903) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID112537903
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc2ccccc2c1/C=N\n1c(=O)cn[nH]c1=S
InChIInChI=1S/C15H12N4O2S/c1-21-13-7-6-10-4-2-3-5-11(10)12(13)8-17-19-14(20)9-16-18-15(19)22/h2-9H,1H3,(H,18,22)/b17-8-
InChIKeyFYYGKGLXZOUOHF-IUXPMGMMSA-N
XLogP2.34
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508055
4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1399906
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508073
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508042

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 112537903) is 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc2ccccc2c1/C=N\n1c(=O)cn[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FYYGKGLXZOUOHF-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-21-13-7-6-10-4-2-3-5-11(10)12(13)8-17-19-14(20)9-16-18-15(19)22/h2-9H,1H3,(H,18,22)/b17-8-.
What are the key properties of 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 312.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 112537903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).