5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one

C15H12N4O4S — CID 141338384

IUPAC5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
SMILESCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(=O)c(O)co2)c1
InChIInChI=1S/C15H12N4O4S/c1-22-10-4-2-3-9(5-10)14-17-18-15(24)19(14)16-7-11-6-12(20)13(21)8-23-11/h2-8,21H,1H3,(H,18,24)
InChIKeySANPASNMWJPQNR-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.16
Rot. Bonds4

About 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one

5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one (PubChem CID 141338384) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
PubChem CID141338384
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
SMILESCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(=O)c(O)co2)c1
InChIInChI=1S/C15H12N4O4S/c1-22-10-4-2-3-9(5-10)14-17-18-15(24)19(14)16-7-11-6-12(20)13(21)8-23-11/h2-8,21H,1H3,(H,18,24)
InChIKeySANPASNMWJPQNR-UHFFFAOYSA-N
XLogP2.16
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
CID 141338387
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135630583
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136696035
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(5-methylfuran-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 936976
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one (CID 141338384) is 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one is COc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(=O)c(O)co2)c1.
What is the InChIKey of 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one?
The InChIKey is SANPASNMWJPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-22-10-4-2-3-9(5-10)14-17-18-15(24)19(14)16-7-11-6-12(20)13(21)8-23-11/h2-8,21H,1H3,(H,18,24).
What are the key properties of 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one?
5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one has a molecular weight of 344.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one is sourced from PubChem (CID 141338384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).