(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine

C17H11ClN4 — CID 6903025

IUPAC(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1c2ccccc2c(/C=N/n2cnnc2)c2ccccc12
InChIInChI=1S/C17H11ClN4/c18-17-14-7-3-1-5-12(14)16(9-21-22-10-19-20-11-22)13-6-2-4-8-15(13)17/h1-11H/b21-9+
InChIKeyMYFYRHLYTTXYIX-ZVBGSRNCSA-N
MW306.76 g/mol
LogP4.12
Rot. Bonds2

About (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6903025) has the molecular formula C17H11ClN4 and a molecular weight of 306.76 g/mol. Its IUPAC name is (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6903025
Molecular FormulaC17H11ClN4
Molecular Weight306.76 g/mol
Exact Mass306.07
IUPAC Name(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1c2ccccc2c(/C=N/n2cnnc2)c2ccccc12
InChIInChI=1S/C17H11ClN4/c18-17-14-7-3-1-5-12(14)16(9-21-22-10-19-20-11-22)13-6-2-4-8-15(13)17/h1-11H/b21-9+
InChIKeyMYFYRHLYTTXYIX-ZVBGSRNCSA-N
XLogP4.12
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6903025) is (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine is Clc1c2ccccc2c(/C=N/n2cnnc2)c2ccccc12.
What is the InChIKey of (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MYFYRHLYTTXYIX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H11ClN4/c18-17-14-7-3-1-5-12(14)16(9-21-22-10-19-20-11-22)13-6-2-4-8-15(13)17/h1-11H/b21-9+.
What are the key properties of (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 306.76 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(10-chloroanthracen-9-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6903025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).