2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline

C18H13ClN4 — CID 46838843

IUPAC2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESClc1nc2ccccc2cc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H13ClN4/c19-18-15(10-14-8-4-5-9-16(14)20-18)11-23-12-17(21-22-23)13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyDGOLHSSKYFYWCW-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.20
Rot. Bonds3

About 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline

2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline (PubChem CID 46838843) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline
PubChem CID46838843
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESClc1nc2ccccc2cc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H13ClN4/c19-18-15(10-14-8-4-5-9-16(14)20-18)11-23-12-17(21-22-23)13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyDGOLHSSKYFYWCW-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline (CID 46838843) is 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline is Clc1nc2ccccc2cc1Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The InChIKey is DGOLHSSKYFYWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c19-18-15(10-14-8-4-5-9-16(14)20-18)11-23-12-17(21-22-23)13-6-2-1-3-7-13/h1-10,12H,11H2.
What are the key properties of 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline has a molecular weight of 320.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4-phenyltriazol-1-yl)methyl]quinoline is sourced from PubChem (CID 46838843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).