1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol

C24H17N5O2 — CID 135858121

IUPAC1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/c1n[nH]c(/N=C/c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C24H17N5O2/c30-21-11-9-15-5-1-3-7-17(15)19(21)13-25-23-27-24(29-28-23)26-14-20-18-8-4-2-6-16(18)10-12-22(20)31/h1-14,30-31H,(H,27,28,29)/b25-13+,26-14+
InChIKeyONMPUYZDJPDDQE-BKHCZYBLSA-N
MW407.43 g/mol
LogP5.02
Rot. Bonds4

About 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol

1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol (PubChem CID 135858121) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
PubChem CID135858121
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/c1n[nH]c(/N=C/c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C24H17N5O2/c30-21-11-9-15-5-1-3-7-17(15)19(21)13-25-23-27-24(29-28-23)26-14-20-18-8-4-2-6-16(18)10-12-22(20)31/h1-14,30-31H,(H,27,28,29)/b25-13+,26-14+
InChIKeyONMPUYZDJPDDQE-BKHCZYBLSA-N
XLogP5.02
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol 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 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol (CID 135858121) is 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/c1n[nH]c(/N=C/c2c(O)ccc3ccccc23)n1.
What is the InChIKey of 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is ONMPUYZDJPDDQE-BKHCZYBLSA-N. The full InChI is InChI=1S/C24H17N5O2/c30-21-11-9-15-5-1-3-7-17(15)19(21)13-25-23-27-24(29-28-23)26-14-20-18-8-4-2-6-16(18)10-12-22(20)31/h1-14,30-31H,(H,27,28,29)/b25-13+,26-14+.
What are the key properties of 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol?
1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol has a molecular weight of 407.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135858121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).