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

C15H11N5O2S — CID 6858899

IUPAC2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-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)/b17-9+
InChIKeyPVZUQWWUFOYMJY-RQZCQDPDSA-N
MW325.35 g/mol
LogP2.58
Rot. Bonds4

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

2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid (PubChem CID 6858899) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
PubChem CID6858899
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-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)/b17-9+
InChIKeyPVZUQWWUFOYMJY-RQZCQDPDSA-N
XLogP2.58
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid (CID 6858899) is 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
The InChIKey is PVZUQWWUFOYMJY-RQZCQDPDSA-N. 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)/b17-9+.
What are the key properties of 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid?
2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid has a molecular weight of 325.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid is sourced from PubChem (CID 6858899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).