4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate

C11H7N4O3S- — CID 6259063

IUPAC4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccc(/C=N\n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/p-1/b13-5-
InChIKeyAZJGOPWPAQMFRK-ACAGNQJTSA-M
MW275.27 g/mol
LogP-0.45
Rot. Bonds3

About 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate

4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate (PubChem CID 6259063) has the molecular formula C11H7N4O3S- and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
PubChem CID6259063
Molecular FormulaC11H7N4O3S-
Molecular Weight275.27 g/mol
Exact Mass275.02
IUPAC Name4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccc(/C=N\n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/p-1/b13-5-
InChIKeyAZJGOPWPAQMFRK-ACAGNQJTSA-M
XLogP-0.45
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(E)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6972742
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110336968
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537901
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
4-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041
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-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135690930

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate?
The IUPAC name of 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate (CID 6259063) is 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate.
What is the SMILES notation for 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate?
The canonical SMILES for 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate is O=C([O-])c1ccc(/C=N\n2c(=O)cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate?
The InChIKey is AZJGOPWPAQMFRK-ACAGNQJTSA-M. The full InChI is InChI=1S/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/p-1/b13-5-.
What are the key properties of 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate?
4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate has a molecular weight of 275.27 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate is sourced from PubChem (CID 6259063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).