3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol

C11H8N4O2 — CID 3263597

IUPAC3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol
SMILESOc1oc(C=Nc2ncn[nH]2)c2ccccc12
InChIInChI=1S/C11H8N4O2/c16-10-8-4-2-1-3-7(8)9(17-10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15)
InChIKeyNLOMKEBOCCFYHG-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.01
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol

3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol (PubChem CID 3263597) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol
PubChem CID3263597
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol
SMILESOc1oc(C=Nc2ncn[nH]2)c2ccccc12
InChIInChI=1S/C11H8N4O2/c16-10-8-4-2-1-3-7(8)9(17-10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15)
InChIKeyNLOMKEBOCCFYHG-UHFFFAOYSA-N
XLogP2.01
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol (CID 3263597) is 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol is Oc1oc(C=Nc2ncn[nH]2)c2ccccc12.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol?
The InChIKey is NLOMKEBOCCFYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c16-10-8-4-2-1-3-7(8)9(17-10)5-12-11-13-6-14-15-11/h1-6,16H,(H,13,14,15).
What are the key properties of 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol?
3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol has a molecular weight of 228.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yliminomethyl)-2-benzofuran-1-ol is sourced from PubChem (CID 3263597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).