2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline

C19H15ClN4 — CID 46838986

IUPAC2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12
InChIInChI=1S/C19H15ClN4/c1-13-6-5-9-15-10-16(19(20)21-18(13)15)11-24-12-17(22-23-24)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyMEJOITCXEFBQCV-UHFFFAOYSA-N
MW334.81 g/mol
LogP4.50
Rot. Bonds3

About 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline

2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline (PubChem CID 46838986) has the molecular formula C19H15ClN4 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
PubChem CID46838986
Molecular FormulaC19H15ClN4
Molecular Weight334.81 g/mol
Exact Mass334.10
IUPAC Name2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12
InChIInChI=1S/C19H15ClN4/c1-13-6-5-9-15-10-16(19(20)21-18(13)15)11-24-12-17(22-23-24)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyMEJOITCXEFBQCV-UHFFFAOYSA-N
XLogP4.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 54.50
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-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline (CID 46838986) is 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline is Cc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12.
What is the InChIKey of 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The InChIKey is MEJOITCXEFBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4/c1-13-6-5-9-15-10-16(19(20)21-18(13)15)11-24-12-17(22-23-24)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3.
What are the key properties of 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline has a molecular weight of 334.81 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline is sourced from PubChem (CID 46838986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).