1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole

C23H16ClN3 — CID 50999013

IUPAC1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole
SMILESClc1ccccc1-c1cn(Cc2c3ccccc3cc3ccccc23)nn1
InChIInChI=1S/C23H16ClN3/c24-22-12-6-5-11-20(22)23-15-27(26-25-23)14-21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-13,15H,14H2
InChIKeyOYMCUNBQVFZYTM-UHFFFAOYSA-N
MW369.86 g/mol
LogP5.95
Rot. Bonds3

About 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole

1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole (PubChem CID 50999013) has the molecular formula C23H16ClN3 and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole
PubChem CID50999013
Molecular FormulaC23H16ClN3
Molecular Weight369.86 g/mol
Exact Mass369.10
IUPAC Name1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole
SMILESClc1ccccc1-c1cn(Cc2c3ccccc3cc3ccccc23)nn1
InChIInChI=1S/C23H16ClN3/c24-22-12-6-5-11-20(22)23-15-27(26-25-23)14-21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-13,15H,14H2
InChIKeyOYMCUNBQVFZYTM-UHFFFAOYSA-N
XLogP5.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.86
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ylmethyl)-4-(2-chlorophenyl)triazole?
The IUPAC name of 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole (CID 50999013) is 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole is Clc1ccccc1-c1cn(Cc2c3ccccc3cc3ccccc23)nn1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole?
The InChIKey is OYMCUNBQVFZYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3/c24-22-12-6-5-11-20(22)23-15-27(26-25-23)14-21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-13,15H,14H2.
What are the key properties of 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole?
1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole has a molecular weight of 369.86 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole is sourced from PubChem (CID 50999013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).