[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate

C16H13N5O3S2 — CID 9295306

IUPAC[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\n2c(=S)[nH][nH]c2=S)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C16H13N5O3S2/c1-23-13-7-10(8-18-21-15(25)19-20-16(21)26)4-5-12(13)24-14(22)11-3-2-6-17-9-11/h2-9H,1H3,(H,19,25)(H,20,26)/b18-8-
InChIKeyRCWMDMFYMGVRDK-LSCVHKIXSA-N
MW387.45 g/mol
LogP3.11
Rot. Bonds5

About [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 9295306) has the molecular formula C16H13N5O3S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID9295306
Molecular FormulaC16H13N5O3S2
Molecular Weight387.45 g/mol
Exact Mass387.05
IUPAC Name[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\n2c(=S)[nH][nH]c2=S)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C16H13N5O3S2/c1-23-13-7-10(8-18-21-15(25)19-20-16(21)26)4-5-12(13)24-14(22)11-3-2-6-17-9-11/h2-9H,1H3,(H,19,25)(H,20,26)/b18-8-
InChIKeyRCWMDMFYMGVRDK-LSCVHKIXSA-N
XLogP3.11
TPSA97.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
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[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
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[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 9295306) is [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(/C=N\n2c(=S)[nH][nH]c2=S)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is RCWMDMFYMGVRDK-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c1-23-13-7-10(8-18-21-15(25)19-20-16(21)26)4-5-12(13)24-14(22)11-3-2-6-17-9-11/h2-9H,1H3,(H,19,25)(H,20,26)/b18-8-.
What are the key properties of [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 9295306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).