1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine

C17H12N4 — CID 785324

IUPAC1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(=Nc1ncn[nH]1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H12N4/c1-3-7-14-12(5-1)9-13-6-2-4-8-15(13)16(14)10-18-17-19-11-20-21-17/h1-11H,(H,19,20,21)
InChIKeyBJMRXRMSJPSHIH-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.86
Rot. Bonds2

About 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine

1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 785324) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID785324
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(=Nc1ncn[nH]1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H12N4/c1-3-7-14-12(5-1)9-13-6-2-4-8-15(13)16(14)10-18-17-19-11-20-21-17/h1-11H,(H,19,20,21)
InChIKeyBJMRXRMSJPSHIH-UHFFFAOYSA-N
XLogP3.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 785324) is 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine is C(=Nc1ncn[nH]1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is BJMRXRMSJPSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-3-7-14-12(5-1)9-13-6-2-4-8-15(13)16(14)10-18-17-19-11-20-21-17/h1-11H,(H,19,20,21).
What are the key properties of 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 272.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 785324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).