3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid

C16H15N5O2 — CID 6859195

IUPAC3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15N5O2/c1-11-6-14(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-4-13(7-15)16(22)23/h3-10H,1-2H3,(H,22,23)/b19-8+
InChIKeyJPRNMWMGBZDCEI-UFWORHAWSA-N
MW309.33 g/mol
LogP2.27
Rot. Bonds4

About 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 6859195) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID6859195
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15N5O2/c1-11-6-14(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-4-13(7-15)16(22)23/h3-10H,1-2H3,(H,22,23)/b19-8+
InChIKeyJPRNMWMGBZDCEI-UFWORHAWSA-N
XLogP2.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid (CID 6859195) is 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JPRNMWMGBZDCEI-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-11-6-14(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-4-13(7-15)16(22)23/h3-10H,1-2H3,(H,22,23)/b19-8+.
What are the key properties of 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid?
3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6859195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).