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

C17H12N4 — CID 760728

IUPAC1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=Nn1cnnc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H12N4/c1-3-7-15-13(5-1)9-14-6-2-4-8-16(14)17(15)10-20-21-11-18-19-12-21/h1-12H
InChIKeyWXKBXFUOPLYHAO-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.47
Rot. Bonds2

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

1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 760728) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID760728
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=Nn1cnnc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H12N4/c1-3-7-15-13(5-1)9-14-6-2-4-8-16(14)17(15)10-20-21-11-18-19-12-21/h1-12H
InChIKeyWXKBXFUOPLYHAO-UHFFFAOYSA-N
XLogP3.47
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-1-(2-ethoxynaphthalen-1-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 7638517
2-(anthracen-9-ylmethylideneamino)isoindole-1,3-dione
CID 2305885
(NZ)-N-(anthracen-9-ylmethylidene)hydroxylamine
CID 5355154
(E)-1-anthracen-9-yl-N-morpholin-4-ylmethanimine
CID 6898960
(Z)-1-(2-chloroquinolin-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 45124564
1-(9-ethylcarbazol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 781157
N-(anthracen-9-ylmethylideneamino)fluoren-9-imine
CID 3869417
3-(anthracen-9-ylmethylideneamino)propan-1-ol
CID 4598040
(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 126069827
(Z)-1-(4-phenylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5425371
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
1-anthracen-9-yl-N-naphthalen-2-ylmethanimine
CID 13497417

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine (CID 760728) is 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine is C(=Nn1cnnc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WXKBXFUOPLYHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-3-7-15-13(5-1)9-14-6-2-4-8-16(14)17(15)10-20-21-11-18-19-12-21/h1-12H.
What are the key properties of 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine?
1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 272.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).