2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate

C15H10N5O2S- — CID 4746046

IUPAC2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccccc1C=Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H11N5O2S/c21-14(22)12-4-2-1-3-11(12)9-17-20-13(18-19-15(20)23)10-5-7-16-8-6-10/h1-9H,(H,19,23)(H,21,22)/p-1
InChIKeyPVZUQWWUFOYMJY-UHFFFAOYSA-M
MW324.35 g/mol
LogP1.25
Rot. Bonds4

About 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate

2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (PubChem CID 4746046) has the molecular formula C15H10N5O2S- and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.

Molecular Properties

Compound Name2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
PubChem CID4746046
Molecular FormulaC15H10N5O2S-
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccccc1C=Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H11N5O2S/c21-14(22)12-4-2-1-3-11(12)9-17-20-13(18-19-15(20)23)10-5-7-16-8-6-10/h1-9H,(H,19,23)(H,21,22)/p-1
InChIKeyPVZUQWWUFOYMJY-UHFFFAOYSA-M
XLogP1.25
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.25
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-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162675774
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2815975
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6404164
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 931487
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The IUPAC name of 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate (CID 4746046) is 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.
What is the SMILES notation for 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The canonical SMILES for 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is O=C([O-])c1ccccc1C=Nn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The InChIKey is PVZUQWWUFOYMJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11N5O2S/c21-14(22)12-4-2-1-3-11(12)9-17-20-13(18-19-15(20)23)10-5-7-16-8-6-10/h1-9H,(H,19,23)(H,21,22)/p-1.
What are the key properties of 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate?
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate has a molecular weight of 324.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is sourced from PubChem (CID 4746046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).